GENERAL INFO
| Title: | C72Cl |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/409 |
| Program: | ADF 2013 |
| Author: | Moreno Vicente, Antonio |
| Formula: | C72Cl |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.12 |
| System | 0.14 |
| Elapsed | 0.41 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.12 |
| System | 0.13 |
| Elapsed | 0.30 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -748.9851 | eV |
| Kinetic Energy | 580.5718 | eV |
| Coulomb (Steric+OrbInt) Energy | 161.7020 | eV |
| XC Energy | -619.6178 | eV |
| Dispersion Energy | -4.4065 | eV |
| Total Bonding Energy | -630.7355 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000393642848 |
| Orthogonalized Fragments: | 0.00956370815868 |
| SCF: | 0.00153818870361 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.26191987 | 0.88877324 | 0.18980128 | 0.46525157 | -0.12247492 | 0.79666830 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000 | 0.76405 |
Timing
| Factor | |
|---|---|
| Cpu | 1449.56 |
| System | 30.64 |
| Elapsed | 1497.62 |
Input file
Report data
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