GENERAL INFO
| Title: | Se_2_P_1_2_F_1_P_1_2_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488027 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4F2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | C4 | 1.935647 |
| Se1 | H5 | 1.527579 |
| Se1 | F3 | 1.844920 |
| Se1 | F2 | 1.740413 |
| C4 | H7 | 1.085903 |
| C4 | H6 | 1.089175 |
| C4 | H8 | 1.090472 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2640.12388341 | Eh |
| Nuclear Repulsion | 333.09226601 | Eh |
| Electronic Energy | -2973.21614942 | Eh |
| One Electron Energy | -4338.47304153 | Eh |
| Two Electron Energy | 1365.25689211 | Eh |
| Potential Energy | -5277.05035061 | Eh |
| Kinetic Energy | 2636.92646719 | Eh |
| Virial Ratio | 2.00121255 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.00732 | -7.01063 | 0.99670 |
| y | -0.90362 | 1.99422 | 1.09059 |
| z | -2.39691 | 2.26965 | -0.12726 |
| μ [Debye] | 3.76923 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2640.12388341 | Eh |
| Dispersion correction | -0.00263256 | Eh |
| Final Single Point Energy | -2640.09852023 | Eh |
| Nuclear Repulsion | 333.09226601 | Eh |
Report data
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