GENERAL INFO
| Title: | /intermolecular_interactions/complex_graphene/4H_O_Ru 4H_O_Ru |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95059 |
| 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 | -785.993926 | eV |
| Kinetic Energy | 683.618465 | eV |
| Coulomb (Steric+OrbInt) Energy | 61.321998 | eV |
| XC Energy | -775.373709 | eV |
| Dispersion Energy | -10.040258 | eV |
| Total Bonding Energy | -826.467430 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029549 |
| Orthogonalized Fragments: | 0.00039606029900 |
| SCF: | 0.00101684594583 |
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 |
|---|---|---|---|
| 1.97173886 | -1.94902602 | 4.38417322 | 4.797883 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 94.23398507 | 16.37541596 | -18.76257428 | 63.34838367 | 71.02031039 | -157.58236873 |
Timing
| Factor | |
|---|---|
| Cpu | 73544.70825700 |
| System | 378.28364100 |
| Elapsed | 122672.10757995 |
Input file
Report data
This HTML file
