GENERAL INFO
| Title: | C_12_P_1_12_O_P_1_12_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486821 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4N2O |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.376637 |
| N1 | H5 | 1.005421 |
| N1 | H6 | 1.005181 |
| C2 | N3 | 1.376790 |
| C2 | O4 | 1.209039 |
| N3 | H7 | 1.005408 |
| N3 | H8 | 1.005171 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -224.80076380 | Eh |
| Nuclear Repulsion | 124.32142410 | Eh |
| Electronic Energy | -349.12218790 | Eh |
| One Electron Energy | -552.59185397 | Eh |
| Two Electron Energy | 203.46966608 | Eh |
| Potential Energy | -448.10456834 | Eh |
| Kinetic Energy | 223.30380454 | Eh |
| Virial Ratio | 2.00670369 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.35977 | -0.19136 | 0.16842 |
| y | 2.29511 | -1.21153 | 1.08359 |
| z | 2.19923 | -1.16000 | 1.03924 |
| μ [Debye] | 3.84017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -224.8007638 | Eh |
| Dispersion correction | -0.00248726 | Eh |
| Final Single Point Energy | -224.78837053 | Eh |
| Nuclear Repulsion | 124.3214241 | Eh |
Report data
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