GENERAL INFO
| Title: | /Fe13/Fe13_oxo_CF3CO2(-) BS_6_S=15_2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1309 |
| 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: | 16 |
| Spin polarization: | 15 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.39 |
| System | 0.08 |
| Elapsed | 0.62 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.63 |
| System | 0.08 |
| Elapsed | 0.78 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.63 |
| System | 0.08 |
| Elapsed | 0.79 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 6.13 |
| System | 0.09 |
| Elapsed | 6.32 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.65 |
| System | 0.09 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.25 |
| System | 0.09 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -855.0377 | eV |
| Kinetic Energy | 1426.3764 | eV |
| Coulomb (Steric+OrbInt) Energy | -407.1202 | eV |
| XC Energy | -1177.4685 | eV |
| Total Bonding Energy | -1013.2501 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000955607604 |
| Orthogonalized Fragments: | 0.01085601234973 |
| SCF: | 0.00576413449112 |
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 |
|---|---|---|---|---|---|
| -43.28642714 | -25.99196635 | -1.76421915 | 117.45971081 | 7.99600495 | -74.17328368 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 63.75000 | 87.75708 |
Timing
| Factor | |
|---|---|
| Cpu | 121545.89 |
| System | 3616.87 |
| Elapsed | 133566.24 |
Report data
This HTML file
