GENERAL INFO
| Title: | /bulding_blocks/complex complex |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95043 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C27H19N5O4Ru |
| 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 | -356.413311 | eV |
| Kinetic Energy | 308.745369 | eV |
| Coulomb (Steric+OrbInt) Energy | 24.919180 | eV |
| XC Energy | -358.383361 | eV |
| Dispersion Energy | -4.396994 | eV |
| Total Bonding Energy | -385.529118 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020225 |
| Orthogonalized Fragments: | 0.00091564752197 |
| SCF: | 0.00233347255203 |
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 |
|---|---|---|---|
| 4.16048863 | 2.70962313 | -2.65918188 | 3.796486 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -257.94116380 | -191.84132289 | 88.93816142 | 72.44550590 | 2.93919992 | 185.49565790 |
Timing
| Factor | |
|---|---|
| Cpu | 2127.55296300 |
| System | 37.74635900 |
| Elapsed | 2204.18084502 |
Input file
Report data
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