GENERAL INFO
| Title: | /intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_1Hbond_alternative CH_pi_pi_pi_1lateral_1Hbond_alternative |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95056 |
| 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 | -716.520389 | eV |
| Kinetic Energy | 617.540373 | eV |
| Coulomb (Steric+OrbInt) Energy | 55.941387 | eV |
| XC Energy | -719.724383 | eV |
| Dispersion Energy | -10.159209 | eV |
| Total Bonding Energy | -772.922221 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000040768 |
| Orthogonalized Fragments: | 0.00037724256211 |
| SCF: | 0.00085597481133 |
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 |
|---|---|---|---|
| -0.64228621 | -0.96997184 | 4.54526766 | 4.647613 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 97.26939606 | 43.46744241 | -48.03351546 | 64.41369070 | 128.72420058 | -161.68308676 |
Timing
| Factor | |
|---|---|
| Cpu | 11557.27428400 |
| System | 85.57734800 |
| Elapsed | 11805.51678395 |
Input file
Report data
This HTML file
