GENERAL INFO
| Title: | Se_2_P_1_2_F_P_1_2_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488030 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4FSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H4 | 1.470741 |
| Se1 | F2 | 1.697198 |
| Se1 | C3 | 1.931719 |
| C3 | H5 | 1.089608 |
| C3 | H6 | 1.092520 |
| C3 | H7 | 1.089668 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2540.20320701 | Eh |
| Nuclear Repulsion | 213.49841227 | Eh |
| Electronic Energy | -2753.70161928 | Eh |
| One Electron Energy | -3945.92219664 | Eh |
| Two Electron Energy | 1192.22057736 | Eh |
| Potential Energy | -5077.81389803 | Eh |
| Kinetic Energy | 2537.61069102 | Eh |
| Virial Ratio | 2.00102164 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.98418 | 5.99707 | -0.98711 |
| y | -1.45054 | 2.26156 | 0.81102 |
| z | 4.19279 | -3.75129 | 0.44150 |
| μ [Debye] | 3.43572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2540.20320701 | Eh |
| Dispersion correction | -0.0020901 | Eh |
| Final Single Point Energy | -2540.1873511 | Eh |
| Nuclear Repulsion | 213.49841227 | Eh |
Report data
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