GENERAL INFO
| Title: | Se_2_P_1_2_F_1_P_1_2_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488028 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4F2Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | C4 | 1.935646 |
| Se1 | H5 | 1.527579 |
| Se1 | F3 | 1.844920 |
| Se1 | F2 | 1.740413 |
| C4 | H7 | 1.085902 |
| C4 | H6 | 1.089176 |
| C4 | H8 | 1.090472 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2640.47278544 | Eh |
| Nuclear Repulsion | 333.11031708 | Eh |
| Electronic Energy | -2973.58310252 | Eh |
| One Electron Energy | -4338.63976195 | Eh |
| Two Electron Energy | 1365.05665943 | Eh |
| Potential Energy | -5278.81910369 | Eh |
| Kinetic Energy | 2638.34631825 | Eh |
| Virial Ratio | 2.00080598 | |
| MP2 Energy | -2641.12242341 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.00732 | -6.88625 | 1.12108 |
| y | -0.90362 | 2.16775 | 1.26413 |
| z | -2.39691 | 2.26275 | -0.13416 |
| μ [Debye] | 4.30820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2640.47278544 | Eh |
| Dispersion correction | -0.00411122 | Eh |
| Final Single Point Energy | -2641.12653463 | Eh |
| Nuclear Repulsion | 333.11031708 | Eh |
| MP2 Energy | -2641.12242341 | Eh |
Report data
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