Title: /Cr2Fe/Exp CASSCF_14_13_S=2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/561
Program: Molcas 8.0 - service pack 1
Author: Spivak, Mariano
Formula: C 40 H 32 Cl 2 Cr 2 Fe 1 N 12
Calculation type: Single point
Method: CASSCF

Atomic coordinates [Å]

Atom x y z basis set
TYPE (primitive) / [contracted]

MOLECULAR INFO


Charge 0.000
Multiplicity 5

Bond distances

Atom1 Atom2 Distance
Cr1 N12 2.139036
Cr1 N11 2.123931
Cr1 N15 2.107736
Cr1 N8 2.104261
Cr1 Cr2 2.025251
Cr2 N13 2.031599
Cr2 N10 2.030610
Cr2 N7 2.027084
Cr2 N16 2.022433
Fe3 Cl5 2.300419
Fe3 N6 2.195014
Fe3 N17 2.156846
Fe3 N14 2.140147
Fe3 N9 2.134810
N6 C18 1.357013
N6 C22 1.354741
N7 C22 1.371226
N7 C23 1.370978
N8 C23 1.357214
N8 C27 1.355764
N9 C32 1.358788
N9 C28 1.348591
N10 C33 1.378634
N10 C32 1.369924
N11 C33 1.357650
N11 C37 1.351408
N12 C38 1.357016
N12 C42 1.354740
N13 C42 1.371226
N13 C43 1.370983
N14 C43 1.357212
N14 C47 1.355758
N15 C52 1.358793
N15 C48 1.348593
N16 C53 1.378631
N16 C52 1.369929
N17 C53 1.357647
N17 C57 1.351408
C18 C19 1.369292
C18 H58 0.950293
C19 C20 1.384785
C19 H59 0.950265
C20 C21 1.381742
C20 H60 0.949632
C21 C22 1.411265
C21 H61 0.950223
C23 C24 1.409499
C24 C25 1.376918
C24 H62 0.950265
C25 C26 1.383745
C25 H63 0.950073
C26 C27 1.368966
C26 H64 0.949693
C27 H65 0.949890
C28 C29 1.372606
C28 H66 0.950232
C29 C30 1.387580
C29 H67 0.950133
C30 C31 1.373691
C30 H68 0.949759
C31 C32 1.414114
C31 H69 0.950710
C33 C34 1.413813
C34 C35 1.371804
C34 H70 0.949984
C35 C36 1.391333
C35 H71 0.950069
C36 C37 1.371487
C36 H72 0.950339
C37 H73 0.950186
C38 C39 1.369293
C38 H74 0.950296
C39 C40 1.384790
C39 H75 0.950261
C40 C41 1.381738
C40 H76 0.949630
C41 C42 1.411264
C41 H77 0.950227
C43 C44 1.409493
C44 C45 1.376925
C44 H78 0.950268
C45 C46 1.383744
C45 H79 0.950074
C46 C47 1.368964
C46 H80 0.949691
C47 H81 0.949895
C48 C49 1.372608
C48 H82 0.950237
C49 C50 1.387580
C49 H83 0.950130
C50 C51 1.373687
C50 H84 0.949763
C51 C52 1.414114
C51 H85 0.950711
C53 C54 1.413814
C54 C55 1.371801
C54 H86 0.949986
C55 C56 1.391334
C55 H87 0.950069
C56 C57 1.371487
C56 H88 0.950339
C57 H89 0.950185

JOB |

CASSCF

Wave function specification

Number of closed shell electrons 450
Number of electrons in active shells 14
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 225
Number of active orbitals 13
Number of secondary orbitals 662
Spin quantum number 2.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications

Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 225
Active orbitals 13
RAS1 orbitals 0
RAS2 orbitals 13
RAS3 orbitals 0
Secondary orbitals 662
Deleted orbitals 0
Number of basis functions 900

CI expansion specifications

Number of determinants 920205
Number of root(s) required 1
CI roots used / Weights
1
1.00
Highest root included in the CI 1
Root passed to geometry opt. 1

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -6480.060132 0.00 0

Wave functions / Weights of the most important CSFs

Conf 1111111111111 1

Natural Occupation numbers

Active orbitals

Symmetry 1 1
226a 0.520543
227a 1.479775
228a 1.107567
229a 1.472967
230a 1.636518
231a 0.892499
232a 0.999993
233a 1.999111
234a 0.527326
235a 1.000013

Electrostatic moments

Charge

0.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

Population analysis

LoProp Charges

Mulliken atomic charges


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