GENERAL INFO
| Title: | Se_9_P_1_9_F_1_P_1_9_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488256 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F2Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.680372 |
| Se2 | F3 | 1.680718 |
| Se2 | C4 | 1.908274 |
| C4 | H5 | 1.092247 |
| C4 | H6 | 1.092811 |
| C4 | H7 | 1.093946 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2639.63085851 | Eh |
| Nuclear Repulsion | 327.81330658 | Eh |
| Electronic Energy | -2967.44416509 | Eh |
| One Electron Energy | -4310.16548253 | Eh |
| Two Electron Energy | 1342.72131744 | Eh |
| Potential Energy | -5277.05428912 | Eh |
| Kinetic Energy | 2637.42343061 | Eh |
| Virial Ratio | 2.00083696 | |
| MP2 Energy | -2640.25510194 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.48572 | 5.96338 | -1.52235 |
| y | 0.85960 | -1.08762 | -0.22802 |
| z | -3.51435 | 4.04212 | 0.52777 |
| μ [Debye] | 4.13624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2639.63085851 | Eh |
| Dispersion correction | -0.00358267 | Eh |
| Final Single Point Energy | -2640.25868461 | Eh |
| Nuclear Repulsion | 327.81330658 | Eh |
| MP2 Energy | -2640.25510194 | Eh |
Report data
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