GENERAL INFO
| Title: | /DFT Starting_complex |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6315 |
| Program: | ADF 2016 |
| Author: | Bandeira, Nuno |
| Formula: | C47H44MoN4P2 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -535.0584 | eV |
| Kinetic Energy | 514.3084 | eV |
| Coulomb (Steric+OrbInt) Energy | -27.0799 | eV |
| XC Energy | -580.6400 | eV |
| Dispersion Energy | -5.6374 | eV |
| Total Bonding Energy | -634.1073 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016301 |
| Orthogonalized Fragments: | 0.00128158810603 |
| SCF: | 0.00214722734183 |
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 |
|---|---|---|---|---|---|
| -35.98058738 | -4.09605416 | 13.73951602 | 9.54640548 | 0.01970748 | 26.43418190 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000 | 0.78688 |
Timing
| Factor | |
|---|---|
| Cpu | 49867.84 |
| System | 17784.94 |
| Elapsed | 67990.29 |
Report data
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