GENERAL INFO
| Title: | /intermolecular_interactions/complex_graphene/2H_O_Ru 2H_O_Ru |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95061 |
| 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 | -785.205284 | eV |
| Kinetic Energy | 682.908371 | eV |
| Coulomb (Steric+OrbInt) Energy | 60.648874 | eV |
| XC Energy | -774.910705 | eV |
| Dispersion Energy | -9.868161 | eV |
| Total Bonding Energy | -826.426904 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000040472 |
| Orthogonalized Fragments: | 0.00009984173928 |
| SCF: | 0.00009499415848 |
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 |
|---|---|---|---|
| 3.65342569 | -1.94117902 | -2.16337415 | 2.906607 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 25.47534563 | 47.57973701 | -70.86493241 | -10.58262050 | 11.52816994 | -14.89272513 |
Timing
| Factor | |
|---|---|
| Cpu | 20537.64352200 |
| System | 104.66254100 |
| Elapsed | 20716.28484511 |
Input file
Report data
This HTML file
