GENERAL INFO
| Title: | Se_36_R_1_36_R_1_36_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488121 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4P2Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Se2 | 2.356892 |
| P1 | H4 | 1.415565 |
| P1 | H5 | 1.418115 |
| Se2 | P3 | 2.065191 |
| P3 | H6 | 1.407513 |
| P3 | H7 | 1.407183 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3084.55695860 | Eh |
| Nuclear Repulsion | 333.98216680 | Eh |
| Electronic Energy | -3418.53912540 | Eh |
| One Electron Energy | -4925.58432882 | Eh |
| Two Electron Energy | 1507.04520342 | Eh |
| Potential Energy | -6166.91714889 | Eh |
| Kinetic Energy | 3082.36019029 | Eh |
| Virial Ratio | 2.00071269 | |
| MP2 Energy | -3084.98111829 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.17218 | 0.32591 | 1.49809 |
| y | -1.92313 | 1.71234 | -0.21079 |
| z | -8.21984 | 6.61018 | -1.60966 |
| μ [Debye] | 5.61486 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3084.5569586 | Eh |
| Dispersion correction | -0.00890171 | Eh |
| Final Single Point Energy | -3084.99002 | Eh |
| Nuclear Repulsion | 333.9821668 | Eh |
| MP2 Energy | -3084.98111829 | Eh |
Report data
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