GENERAL INFO
| Title: | Se_1_P_1_1_O_P_1_1_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487901 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2OSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | O2 | 1.626753 |
| Se1 | H3 | 1.496666 |
| Se1 | H4 | 1.495324 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2476.63086261 | Eh |
| Nuclear Repulsion | 116.15167013 | Eh |
| Electronic Energy | -2592.78253274 | Eh |
| One Electron Energy | -3678.13141284 | Eh |
| Two Electron Energy | 1085.34888010 | Eh |
| Potential Energy | -4951.20830593 | Eh |
| Kinetic Energy | 2474.57744332 | Eh |
| Virial Ratio | 2.00082981 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.34323 | -1.61485 | -1.27162 |
| y | -0.19362 | 0.90699 | 0.71337 |
| z | -2.41208 | 2.76089 | 0.34881 |
| μ [Debye] | 3.81066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2476.63086261 | Eh |
| Dispersion correction | -0.00086475 | Eh |
| Final Single Point Energy | -2476.62099409 | Eh |
| Nuclear Repulsion | 116.15167013 | Eh |
Report data
This HTML file
