GENERAL INFO
| Title: | Pyridine |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35480 |
| Program: | ADF 2019 |
| Author: | Garay Ruiz, Diego |
| Formula: | C5H5N |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -56.5081 | eV |
| Kinetic Energy | 61.1071 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.6054 | eV |
| XC Energy | -63.6500 | eV |
| Total Bonding Energy | -69.6562 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000001645 |
| Orthogonalized Fragments: | 0.00000565996962 |
| SCF: | 0.00000778114971 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.17116329 | -23.52313512 | -10.25062702 | -14.48389766 | -3.85075175 | 21.65506095 |
Report data
This HTML file
