GENERAL INFO
| Title: | Si_8_P_1_8_F_P_1_8_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488736 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F4Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.584813 |
| Si2 | F5 | 1.583168 |
| Si2 | F3 | 1.582107 |
| Si2 | F4 | 1.584068 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -688.03290289 | Eh |
| Nuclear Repulsion | 267.87716425 | Eh |
| Electronic Energy | -955.91006715 | Eh |
| One Electron Energy | -1491.51522047 | Eh |
| Two Electron Energy | 535.60515333 | Eh |
| Potential Energy | -1372.84743140 | Eh |
| Kinetic Energy | 684.81452851 | Eh |
| Virial Ratio | 2.00469963 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00340 | -0.00819 | -0.01159 |
| y | 0.00094 | 0.00246 | 0.00340 |
| z | -0.00207 | -0.00501 | -0.00708 |
| μ [Debye] | 0.03558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -688.03290289 | Eh |
| Dispersion correction | -0.00117351 | Eh |
| Final Single Point Energy | -688.01638753 | Eh |
| Nuclear Repulsion | 267.87716425 | Eh |
Report data
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