GENERAL INFO
| Title: | Se_35_P_1_35_F_P_1_35_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488102 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3F2PSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F3 | 1.824837 |
| Se1 | H5 | 1.459471 |
| Se1 | F2 | 1.830015 |
| Se1 | P4 | 2.297312 |
| P4 | H6 | 1.412125 |
| P4 | H7 | 1.412069 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2942.48017176 | Eh |
| Nuclear Repulsion | 406.98317691 | Eh |
| Electronic Energy | -3349.46334867 | Eh |
| One Electron Energy | -4906.85115695 | Eh |
| Two Electron Energy | 1557.38780828 | Eh |
| Potential Energy | -5881.69711551 | Eh |
| Kinetic Energy | 2939.21694375 | Eh |
| Virial Ratio | 2.00111024 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.89129 | -6.44816 | 0.44313 |
| y | -2.01665 | 1.98684 | -0.02981 |
| z | 2.16936 | -2.21595 | -0.04659 |
| μ [Debye] | 1.13508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2942.48017176 | Eh |
| Dispersion correction | -0.00273756 | Eh |
| Final Single Point Energy | -2942.46234539 | Eh |
| Nuclear Repulsion | 406.98317691 | Eh |
Report data
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