GENERAL INFO
| Title: | Se_13_P_1_13_F_1_P_1_13_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487811 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH6FN2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Se2 | 1.744820 |
| N1 | H7 | 1.014974 |
| N1 | H6 | 1.016163 |
| Se2 | N4 | 1.731740 |
| Se2 | F3 | 1.723797 |
| N4 | H8 | 1.014813 |
| N4 | C5 | 1.464740 |
| C5 | H11 | 1.086482 |
| C5 | H10 | 1.089531 |
| C5 | H9 | 1.088032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2650.70161466 | Eh |
| Nuclear Repulsion | 427.29974749 | Eh |
| Electronic Energy | -3078.00136215 | Eh |
| One Electron Energy | -4519.89145730 | Eh |
| Two Electron Energy | 1441.89009515 | Eh |
| Potential Energy | -5297.94652715 | Eh |
| Kinetic Energy | 2647.24491249 | Eh |
| Virial Ratio | 2.00130577 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.15671 | 8.78318 | -0.37353 |
| y | -0.84158 | 1.27577 | 0.43418 |
| z | -11.05606 | 10.24794 | -0.80813 |
| μ [Debye] | 2.51767 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2650.70161466 | Eh |
| Dispersion correction | -0.00461967 | Eh |
| Final Single Point Energy | -2650.67851557 | Eh |
| Nuclear Repulsion | 427.29974749 | Eh |
Report data
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