GENERAL INFO
| Title: | Methyl-bromide_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351606 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | CH3Br |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C2 | 1.943656 |
| C2 | H5 | 1.086764 |
| C2 | H4 | 1.086723 |
| C2 | H3 | 1.086807 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2614.13363268 | Eh |
| Nuclear Repulsion | 88.90373091 | Eh |
| Electronic Energy | -2703.03736359 | Eh |
| One Electron Energy | -3812.49492841 | Eh |
| Two Electron Energy | 1109.45756482 | Eh |
| Potential Energy | -5224.40635308 | Eh |
| Kinetic Energy | 2610.27272040 | Eh |
| Virial Ratio | 2.00147912 | |
| Dispersion correction | -0.000198335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.53304 | -7.77365 | 0.75939 |
| y | -0.00040 | 0.00048 | 0.00008 |
| z | -0.00082 | 0.00076 | -0.00005 |
| μ [Debye] | 1.93022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2614.13363268 | Eh |
| Final Single Point Energy | -2614.13383101 | |
| Nuclear Repulsion | 88.90373091 | Eh |
| Dispersion correction | -0.000198335 | Eh |
Report data
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