GENERAL INFO
| Title: | Se_8_P_1_8_O_P_1_8_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488250 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2OSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.727129 |
| Se2 | F3 | 1.727799 |
| Se2 | O4 | 1.565862 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2675.21604497 | Eh |
| Nuclear Repulsion | 325.71538622 | Eh |
| Electronic Energy | -3000.93143120 | Eh |
| One Electron Energy | -4371.40681251 | Eh |
| Two Electron Energy | 1370.47538131 | Eh |
| Potential Energy | -5348.21587545 | Eh |
| Kinetic Energy | 2672.99983048 | Eh |
| Virial Ratio | 2.00082911 | |
| MP2 Energy | -2675.88822819 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.08180 | 0.12881 | 0.04701 |
| y | 0.51045 | -0.81315 | -0.30269 |
| z | -2.32589 | 3.47851 | 1.15262 |
| μ [Debye] | 3.03143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2675.21604497 | Eh |
| Dispersion correction | -0.00194007 | Eh |
| Final Single Point Energy | -2675.89016826 | Eh |
| Nuclear Repulsion | 325.71538622 | Eh |
| MP2 Energy | -2675.88822819 | Eh |
Report data
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