GENERAL INFO
| Title: | /NCIs/from_gnf1/layer1_layer2/single_point__layer1 single_point__layer1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95036 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C27H19N5O4Ru |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -364.547343 | eV |
| Kinetic Energy | 342.817627 | eV |
| Coulomb (Steric+OrbInt) Energy | 7.313801 | eV |
| XC Energy | -366.208549 | eV |
| Dispersion Energy | -4.276966 | eV |
| Total Bonding Energy | -384.901430 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020326 |
| Orthogonalized Fragments: | 0.00020476791957 |
| SCF: | 0.00043884318845 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.24891750 | -5.89402633 | -0.43840949 | 5.910309 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.72849509 | -16.33448462 | 0.53280920 | 267.00126806 | -123.01581131 | -156.27277298 |
Timing
| Factor | |
|---|---|
| Cpu | 186.95568400 |
| System | 2.12413200 |
| Elapsed | 193.12485790 |
Input file
Report data
This HTML file
