GENERAL INFO
| Title: | /NCIs/from_gnf1/layer1_layer2/single_point_layer1+layer2 single_point_layer1+layer2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95034 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C54H38N10O8Ru2 |
| 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 | -730.290517 | eV |
| Kinetic Energy | 679.036020 | eV |
| Coulomb (Steric+OrbInt) Energy | 23.337571 | eV |
| XC Energy | -734.076691 | eV |
| Dispersion Energy | -9.899933 | eV |
| Total Bonding Energy | -771.893550 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000040801 |
| Orthogonalized Fragments: | 0.00041588845720 |
| SCF: | 0.00088182070689 |
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 |
|---|---|---|---|
| -0.49061764 | -0.32608971 | -2.05144328 | 2.077199 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 71.93955207 | 65.14774454 | -63.72837443 | 76.27643127 | 178.53705209 | -148.21598334 |
Timing
| Factor | |
|---|---|
| Cpu | 380.75579500 |
| System | 3.65222800 |
| Elapsed | 393.93348098 |
Input file
Report data
This HTML file
