GENERAL INFO
| Title: | Se_9_P_1_9_F_P_1_9_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488258 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F3Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.797374 |
| Se2 | F4 | 1.796918 |
| Se2 | F3 | 1.712812 |
| Se2 | C5 | 1.932297 |
| C5 | H7 | 1.086601 |
| C5 | H6 | 1.090808 |
| C5 | H8 | 1.086431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2739.22560571 | Eh |
| Nuclear Repulsion | 456.18669539 | Eh |
| Electronic Energy | -3195.41230110 | Eh |
| One Electron Energy | -4722.09754774 | Eh |
| Two Electron Energy | 1526.68524664 | Eh |
| Potential Energy | -5474.63382290 | Eh |
| Kinetic Energy | 2735.40821719 | Eh |
| Virial Ratio | 2.00139555 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.79574 | 6.85576 | -0.93998 |
| y | 0.56420 | -0.39788 | 0.16633 |
| z | 3.15591 | -3.49473 | -0.33881 |
| μ [Debye] | 2.57466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2739.22560571 | Eh |
| Dispersion correction | -0.00273487 | Eh |
| Final Single Point Energy | -2739.19847843 | Eh |
| Nuclear Repulsion | 456.18669539 | Eh |
Report data
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