GENERAL INFO
| Title: | /intermolecular_interactions/complex-complex/H_bonds H_bonds |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95044 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C54H38N10O8Ru2 |
| 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 | -713.663119 | eV |
| Kinetic Energy | 620.476293 | eV |
| Coulomb (Steric+OrbInt) Energy | 52.979271 | eV |
| XC Energy | -716.883906 | eV |
| Dispersion Energy | -9.085552 | eV |
| Total Bonding Energy | -766.177013 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000040641 |
| Orthogonalized Fragments: | 0.00037185974772 |
| SCF: | 0.00084844411969 |
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 |
|---|---|---|---|
| 4.58960659 | 5.99304235 | 12.10445037 | 13.506823 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.26001607 | -9.81843654 | 86.15639640 | -79.05505002 | -13.61899352 | 118.31506608 |
Timing
| Factor | |
|---|---|
| Cpu | 14351.29289900 |
| System | 125.38783600 |
| Elapsed | 29255.92977691 |
Input file
Report data
This HTML file
