GENERAL INFO
| Title: | S_8_P_1_8_F_1_P_1_8_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487752 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F3S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.532256 |
| S2 | F4 | 1.530699 |
| S2 | F3 | 1.531677 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -696.58876794 | Eh |
| Nuclear Repulsion | 204.29777086 | Eh |
| Electronic Energy | -900.88653880 | Eh |
| One Electron Energy | -1359.17359494 | Eh |
| Two Electron Energy | 458.28705614 | Eh |
| Potential Energy | -1392.04384524 | Eh |
| Kinetic Energy | 695.45507729 | Eh |
| Virial Ratio | 2.00163014 | |
| MP2 Energy | -697.08222174 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00208 | -0.00087 | -0.00295 |
| y | -0.00632 | -0.00209 | -0.00841 |
| z | 0.71211 | 0.12703 | 0.83914 |
| μ [Debye] | 2.13304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -696.58876794 | Eh |
| Dispersion correction | -0.00132185 | Eh |
| Final Single Point Energy | -697.08354359 | Eh |
| Nuclear Repulsion | 204.29777086 | Eh |
| MP2 Energy | -697.08222174 | Eh |
Report data
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