GENERAL INFO
| Title: | S_8_P_1_8_F_P_1_8_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487754 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F4S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.651121 |
| S2 | F4 | 1.652342 |
| S2 | F5 | 1.578649 |
| S2 | F3 | 1.579911 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -796.30475981 | Eh |
| Nuclear Repulsion | 295.99965239 | Eh |
| Electronic Energy | -1092.30441220 | Eh |
| One Electron Energy | -1694.60611010 | Eh |
| Two Electron Energy | 602.30169790 | Eh |
| Potential Energy | -1589.53346132 | Eh |
| Kinetic Energy | 793.22870151 | Eh |
| Virial Ratio | 2.00387790 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.58518 | 0.26296 | -0.32222 |
| y | 0.10451 | -0.05207 | 0.05244 |
| z | -0.08018 | 0.03538 | -0.04480 |
| μ [Debye] | 0.83757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -796.30475981 | Eh |
| Dispersion correction | -0.00131328 | Eh |
| Final Single Point Energy | -796.28082976 | Eh |
| Nuclear Repulsion | 295.99965239 | Eh |
Report data
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