GENERAL INFO
| Title: | Se_2_P_1_2_F_P_1_2_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488031 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4FSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H4 | 1.470741 |
| Se1 | F2 | 1.697198 |
| Se1 | C3 | 1.931718 |
| C3 | H5 | 1.089608 |
| C3 | H6 | 1.092520 |
| C3 | H7 | 1.089667 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2540.54596806 | Eh |
| Nuclear Repulsion | 213.45883528 | Eh |
| Electronic Energy | -2754.00480334 | Eh |
| One Electron Energy | -3946.60369334 | Eh |
| Two Electron Energy | 1192.59888999 | Eh |
| Potential Energy | -5079.11431781 | Eh |
| Kinetic Energy | 2538.56834975 | Eh |
| Virial Ratio | 2.00077903 | |
| MP2 Energy | -2541.03894241 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.98418 | 5.91061 | -1.07357 |
| y | -1.45054 | 2.32593 | 0.87540 |
| z | 4.19279 | -3.76989 | 0.42290 |
| μ [Debye] | 3.68141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2540.54596806 | Eh |
| Dispersion correction | -0.00335257 | Eh |
| Final Single Point Energy | -2541.04229498 | Eh |
| Nuclear Repulsion | 213.45883528 | Eh |
| MP2 Energy | -2541.03894241 | Eh |
Report data
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