GENERAL INFO
| Title: | Methyl-bromide_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351605 |
| 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 | 1.950991 |
| C2 | H5 | 1.087271 |
| C2 | H4 | 1.087236 |
| C2 | H3 | 1.087362 |
Solvation input
| CPCM Dielectric | -0.00403184Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2614.13875089 | Eh |
| Nuclear Repulsion | 88.62562654 | Eh |
| Electronic Energy | -2702.76437742 | Eh |
| One Electron Energy | -3812.08156978 | Eh |
| Two Electron Energy | 1109.31719236 | Eh |
| Potential Energy | -5224.40079612 | Eh |
| Kinetic Energy | 2610.26204523 | Eh |
| Virial Ratio | 2.00148518 | |
| Dispersion correction | -0.000202250 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.56021 | -7.58683 | 0.97338 |
| y | -0.00145 | 0.00093 | -0.00053 |
| z | -0.00144 | 0.00112 | -0.00032 |
| μ [Debye] | 2.47413 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2614.13875089 | Eh |
| Final Single Point Energy | -2614.13895314 | |
| CPCM Dielectric | -0.00403184 | Eh |
| Nuclear Repulsion | 88.62562654 | Eh |
| Dispersion correction | -0.000202250 | Eh |
Report data
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