GENERAL INFO
| Title: | bromuconazole_trans_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210338 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C13H12BrCl2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.962521 |
| Cl2 | C14 | 1.737700 |
| Cl3 | C19 | 1.723635 |
| O4 | C8 | 1.415731 |
| O4 | C12 | 1.410124 |
| N5 | C11 | 1.438204 |
| N5 | C18 | 1.340567 |
| N5 | N6 | 1.338156 |
| N6 | C20 | 1.311250 |
| N7 | C20 | 1.349083 |
| N7 | C18 | 1.308557 |
| C8 | C9 | 1.548033 |
| C8 | C11 | 1.545668 |
| C8 | C13 | 1.525358 |
| C9 | C10 | 1.517304 |
| C9 | H21 | 1.092996 |
| C9 | H22 | 1.085542 |
| C10 | C12 | 1.512224 |
| C10 | H23 | 1.088981 |
| C11 | H24 | 1.090962 |
| C11 | H25 | 1.086457 |
| C12 | H27 | 1.099377 |
| C12 | H26 | 1.089818 |
| C13 | C14 | 1.394353 |
| C13 | C15 | 1.392939 |
| C14 | C16 | 1.386932 |
| C15 | C17 | 1.382659 |
| C15 | H28 | 1.079234 |
| C16 | C19 | 1.382132 |
| C16 | H29 | 1.080482 |
| C17 | C19 | 1.383438 |
| C17 | H30 | 1.080712 |
| C18 | H31 | 1.078826 |
| C20 | H32 | 1.078618 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4236.77046284 | Eh |
| Nuclear Repulsion | 2331.33490488 | Eh |
| Electronic Energy | -6568.10536772 | Eh |
| One Electron Energy | -10502.11035207 | Eh |
| Two Electron Energy | 3934.00498435 | Eh |
| Potential Energy | -8465.44992959 | Eh |
| Kinetic Energy | 4228.67946675 | Eh |
| Virial Ratio | 2.00191336 | |
| Dispersion correction | -0.020353231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.00462 | 23.10222 | 0.09760 |
| y | 24.91085 | -24.90577 | 0.00508 |
| z | -8.18417 | 8.04485 | -0.13931 |
| μ [Debye] | 0.43256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4236.77046284 | Eh |
| Final Single Point Energy | -4236.79081607 | |
| Nuclear Repulsion | 2331.33490488 | Eh |
| Dispersion correction | -0.020353231 | Eh |
Report data
This HTML file
