GENERAL INFO
| Title: | /Fe13/Fe13_oxo_CF3CO2(-) HS_S=65_2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1315 |
| Program: | ADF 2014 |
| Author: | Bandeira, Nuno |
| Formula: | C 20 H 16 Bi 6 F 30 Fe 13 O 50 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 3 |
| Multiplicity: | 66 |
| Spin polarization: | 65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.65 |
| System | 0.09 |
| Elapsed | 0.78 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.08 |
| System | 0.09 |
| Elapsed | 1.22 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.05 |
| System | 0.09 |
| Elapsed | 1.18 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 8.11 |
| System | 0.11 |
| Elapsed | 8.29 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.14 |
| System | 0.09 |
| Elapsed | 1.28 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.95 |
| System | 0.10 |
| Elapsed | 2.11 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -855.0377 | eV |
| Kinetic Energy | 1442.9165 | eV |
| Coulomb (Steric+OrbInt) Energy | -416.5205 | eV |
| XC Energy | -1182.6918 | eV |
| Total Bonding Energy | -1011.3336 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000955607604 |
| Orthogonalized Fragments: | 0.01085601234513 |
| SCF: | 0.00566793528099 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -43.06016355 | -26.24445405 | -1.62079706 | 119.30829421 | 8.75073452 | -76.24813066 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 1088.75000 | 1088.85602 |
Timing
| Factor | |
|---|---|
| Cpu | 41774.67 |
| System | 1835.61 |
| Elapsed | 44535.69 |
Report data
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