GENERAL INFO
| Title: | C_12_P_1_12_F_P_1_12_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486819 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4F2N2 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.393625 |
| N1 | H7 | 1.002953 |
| N1 | H6 | 1.004104 |
| C2 | F4 | 1.382918 |
| C2 | F3 | 1.364282 |
| C2 | N5 | 1.406671 |
| N5 | H9 | 1.009351 |
| N5 | H8 | 1.009806 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -349.00882519 | Eh |
| Nuclear Repulsion | 204.60702141 | Eh |
| Electronic Energy | -553.61584660 | Eh |
| One Electron Energy | -888.09055332 | Eh |
| Two Electron Energy | 334.47470672 | Eh |
| Potential Energy | -697.26803863 | Eh |
| Kinetic Energy | 348.25921344 | Eh |
| Virial Ratio | 2.00215245 | |
| MP2 Energy | -349.58097434 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.64055 | 0.50912 | -0.13143 |
| y | 3.78836 | -3.41017 | 0.37818 |
| z | 3.82183 | -2.72284 | 1.09898 |
| μ [Debye] | 2.97299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -349.00882519 | Eh |
| Dispersion correction | -0.00276563 | Eh |
| Final Single Point Energy | -349.58373997 | Eh |
| Nuclear Repulsion | 204.60702141 | Eh |
| MP2 Energy | -349.58097434 | Eh |
Report data
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