GENERAL INFO
| Title: | C_9_R_1_9_R_1_9_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487280 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H3F |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.160849 |
| C2 | C3 | 1.337157 |
| C3 | H5 | 1.138634 |
| C3 | H6 | 1.138767 |
| C3 | H4 | 1.138804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -176.40663153 | Eh |
| Nuclear Repulsion | 68.83529344 | Eh |
| Electronic Energy | -245.24192497 | Eh |
| One Electron Energy | -363.20862303 | Eh |
| Two Electron Energy | 117.96669807 | Eh |
| Potential Energy | -351.75668546 | Eh |
| Kinetic Energy | 175.35005393 | Eh |
| Virial Ratio | 2.00602553 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.97745 | 3.84795 | -2.12950 |
| y | 0.02450 | -0.01591 | 0.00859 |
| z | -0.05782 | 0.03728 | -0.02054 |
| μ [Debye] | 5.41306 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -176.40663153 | Eh |
| Dispersion correction | -0.00130201 | Eh |
| Final Single Point Energy | -176.40215136 | Eh |
| Nuclear Repulsion | 68.83529344 | Eh |
Report data
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