GENERAL INFO
| Title: | /dpa Cr2dpa4_2_30 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/543 |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Spivak, Mariano |
| Formula: | C 40 H 32 Cr 2 N 12 |
| Calculation type: | Single point |
| Method: | CASSCF |
MOLECULAR INFO
| Charge | 0.000 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | Cr2 | 2.300000 |
| Cr1 | N45 | 2.112832 |
| Cr1 | N3 | 2.112832 |
| Cr1 | N47 | 2.091574 |
| Cr1 | N5 | 2.091574 |
| Cr2 | N50 | 2.112905 |
| Cr2 | N8 | 2.112905 |
| Cr2 | N6 | 2.091609 |
| Cr2 | N48 | 2.091609 |
| N3 | C13 | 1.379083 |
| N3 | C9 | 1.352433 |
| N4 | C65 | 1.363249 |
| N4 | C61 | 1.340341 |
| N5 | C65 | 1.379491 |
| N5 | C66 | 1.361067 |
| N6 | C14 | 1.379450 |
| N6 | C13 | 1.360995 |
| N7 | C14 | 1.363291 |
| N7 | C18 | 1.340339 |
| N8 | C24 | 1.379101 |
| N8 | C28 | 1.352445 |
| C9 | C10 | 1.385650 |
| C9 | H29 | 1.087017 |
| C10 | C11 | 1.404462 |
| C10 | H30 | 1.087156 |
| C11 | C12 | 1.383404 |
| C11 | H85 | 1.089747 |
| C12 | C13 | 1.421429 |
| C12 | H31 | 1.084858 |
| C14 | C15 | 1.416607 |
| C15 | C16 | 1.389095 |
| C15 | H32 | 1.086289 |
| C16 | C17 | 1.401809 |
| C16 | H44 | 1.089899 |
| C17 | C18 | 1.394067 |
| C17 | H33 | 1.088223 |
| C18 | H34 | 1.091709 |
| C19 | C20 | 1.394109 |
| C19 | N46 | 1.340341 |
| C19 | H40 | 1.091645 |
| C20 | C21 | 1.401797 |
| C20 | H39 | 1.088191 |
| C21 | C22 | 1.389100 |
| C21 | H41 | 1.089927 |
| C22 | C23 | 1.416633 |
| C22 | H38 | 1.086285 |
| C23 | N47 | 1.379491 |
| C23 | N46 | 1.363249 |
| C24 | C25 | 1.421451 |
| C24 | N47 | 1.361067 |
| C25 | C26 | 1.383397 |
| C25 | H37 | 1.084841 |
| C26 | C27 | 1.404450 |
| C26 | H42 | 1.089785 |
| C27 | C28 | 1.385663 |
| C27 | H36 | 1.087207 |
| C28 | H35 | 1.087008 |
| H43 | C53 | 1.089747 |
| N45 | C55 | 1.379083 |
| N45 | C51 | 1.352433 |
| N48 | C56 | 1.379450 |
| N48 | C55 | 1.360995 |
| N49 | C56 | 1.363291 |
| N49 | C60 | 1.340339 |
| N50 | C66 | 1.379101 |
| N50 | C70 | 1.352445 |
| C51 | C52 | 1.385650 |
| C51 | H71 | 1.087017 |
| C52 | C53 | 1.404462 |
| C52 | H72 | 1.087156 |
| C53 | C54 | 1.383404 |
| C54 | C55 | 1.421429 |
| C54 | H73 | 1.084858 |
| C56 | C57 | 1.416607 |
| C57 | C58 | 1.389095 |
| C57 | H74 | 1.086289 |
| C58 | C59 | 1.401809 |
| C58 | H86 | 1.089899 |
| C59 | C60 | 1.394067 |
| C59 | H75 | 1.088223 |
| C60 | H76 | 1.091709 |
| C61 | C62 | 1.394109 |
| C61 | H82 | 1.091645 |
| C62 | C63 | 1.401797 |
| C62 | H81 | 1.088191 |
| C63 | C64 | 1.389100 |
| C63 | H83 | 1.089927 |
| C64 | C65 | 1.416633 |
| C64 | H80 | 1.086285 |
| C66 | C67 | 1.421451 |
| C67 | C68 | 1.383397 |
| C67 | H79 | 1.084841 |
| C68 | C69 | 1.404450 |
| C68 | H84 | 1.089785 |
| C69 | C70 | 1.385663 |
| C69 | H78 | 1.087207 |
| C70 | H77 | 1.087008 |
JOB |
CASSCF
Wave function specification
| Number of closed shell electrons | 396 |
| Number of electrons in active shells | 8 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 198 |
| Number of active orbitals | 8 |
| Number of secondary orbitals | 562 |
| Spin quantum number | 0.0 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 | 2 |
| a | b | |
| Frozen orbitals | 0 | 0 |
| Inactive orbitals | 100 | 98 |
| Active orbitals | 4 | 4 |
| RAS1 orbitals | 0 | 0 |
| RAS2 orbitals | 4 | 4 |
| RAS3 orbitals | 0 | 0 |
| Secondary orbitals | 284 | 278 |
| Deleted orbitals | 0 | 0 |
| Number of basis functions | 388 | 380 |
CI expansion specifications
| Number of determinants | 1269 | ||
| Number of root(s) required | 1 | ||
| CI roots used / Weights |
|
||
| Highest root included in the CI | 1 | ||
| Root passed to geometry opt. | 1 |
Energies
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
| 1 | -4287.118360 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111 2222 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 101a | 1.452531 |
| 102a | 1.053459 |
| 103a | 0.946559 |
| 104a | 0.547464 |
| Symmetry 2 | 1 |
|---|---|
| 99b | 1.214077 |
| 100b | 0.785927 |
| 101b | 0.796697 |
| 102b | 1.203286 |
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
LoProp Charges
Mulliken atomic charges
Report data
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