GENERAL INFO
| Title: | Se_9_R_1_9_R_1_9_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488264 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.639275 |
| Se2 | C3 | 1.816383 |
| C3 | H4 | 1.104072 |
| C3 | H6 | 1.126723 |
| C3 | H5 | 1.149460 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2538.92112591 | Eh |
| Nuclear Repulsion | 204.65446267 | Eh |
| Electronic Energy | -2743.57558858 | Eh |
| One Electron Energy | -3910.86977233 | Eh |
| Two Electron Energy | 1167.29418375 | Eh |
| Potential Energy | -5075.25554365 | Eh |
| Kinetic Energy | 2536.33441774 | Eh |
| Virial Ratio | 2.00101986 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.11687 | 4.95190 | -2.16497 |
| y | -3.56502 | 3.60961 | 0.04459 |
| z | -2.03576 | 2.18417 | 0.14841 |
| μ [Debye] | 5.51701 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2538.92112591 | Eh |
| Dispersion correction | -0.00166175 | Eh |
| Final Single Point Energy | -2538.9093195 | Eh |
| Nuclear Repulsion | 204.65446267 | Eh |
Report data
This HTML file
