GENERAL INFO
| Title: | /intermolecular_interactions/complex_graphene/4H_O_neg 4H_O_neg |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95058 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C69H37N5O4Ru |
| Calculation type: | Geometry optimization (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 | -785.796165 | eV |
| Kinetic Energy | 683.107108 | eV |
| Coulomb (Steric+OrbInt) Energy | 61.328798 | eV |
| XC Energy | -775.385679 | eV |
| Dispersion Energy | -10.006887 | eV |
| Total Bonding Energy | -826.752825 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029543 |
| Orthogonalized Fragments: | 0.00038468897216 |
| SCF: | 0.00101135147782 |
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 |
|---|---|---|---|
| -3.29565390 | 1.50982561 | 4.50319410 | 4.749561 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 49.89710631 | -7.53487900 | 86.90869020 | 102.56793290 | -1.90985197 | -152.46503921 |
Timing
| Factor | |
|---|---|
| Cpu | 14164.22171100 |
| System | 786.72539900 |
| Elapsed | 15054.06443191 |
Input file
Report data
This HTML file
