GENERAL INFO
| Title: | Se_8_P_1_8_F_1_P_1_8_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488244 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F3Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.659596 |
| Se2 | F4 | 1.659683 |
| Se2 | F3 | 1.659990 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2699.49695391 | Eh |
| Nuclear Repulsion | 344.05790902 | Eh |
| Electronic Energy | -3043.55486294 | Eh |
| One Electron Energy | -4425.45273628 | Eh |
| Two Electron Energy | 1381.89787335 | Eh |
| Potential Energy | -5396.64641414 | Eh |
| Kinetic Energy | 2697.14946023 | Eh |
| Virial Ratio | 2.00087036 | |
| MP2 Energy | -2700.16324755 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00404 | 0.00505 | 0.00101 |
| y | 0.00710 | -0.00994 | -0.00284 |
| z | -2.20264 | 3.22405 | 1.02142 |
| μ [Debye] | 2.59624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2699.49695391 | Eh |
| Dispersion correction | -0.00167488 | Eh |
| Final Single Point Energy | -2700.16492243 | Eh |
| Nuclear Repulsion | 344.05790902 | Eh |
| MP2 Energy | -2700.16324755 | Eh |
Report data
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