GENERAL INFO
| Title: | /NCIs/from_gnf1/layer2_layer3/single_point__layer2 single_point__layer2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95033 |
| 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 | -363.287580 | eV |
| Kinetic Energy | 339.039121 | eV |
| Coulomb (Steric+OrbInt) Energy | 9.238550 | eV |
| XC Energy | -365.514398 | eV |
| Dispersion Energy | -4.412107 | eV |
| Total Bonding Energy | -384.936414 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020321 |
| Orthogonalized Fragments: | 0.00020738773142 |
| SCF: | 0.00043906445123 |
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 |
|---|---|---|---|
| 0.55031239 | -5.56420538 | -1.26520547 | 5.706236 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 197.93734077 | 67.96143139 | 52.31939165 | -255.40649468 | -297.32181529 | 57.46915391 |
Timing
| Factor | |
|---|---|
| Cpu | 177.17507200 |
| System | 1.97612300 |
| Elapsed | 182.62678981 |
Input file
Report data
This HTML file
