GENERAL INFO
| Title: | bromuconazole_trans_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438581 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C13H12BrCl2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.971741 |
| Cl2 | C14 | 1.740419 |
| Cl3 | C19 | 1.728120 |
| O4 | C8 | 1.417038 |
| O4 | C12 | 1.414509 |
| N5 | N6 | 1.335788 |
| N5 | C18 | 1.335042 |
| N5 | C11 | 1.439575 |
| N6 | C20 | 1.308159 |
| N7 | C18 | 1.309707 |
| N7 | C20 | 1.346407 |
| C8 | C13 | 1.528316 |
| C8 | C9 | 1.545218 |
| C8 | C11 | 1.543200 |
| C9 | C10 | 1.515058 |
| C9 | H21 | 1.093086 |
| C9 | H22 | 1.084723 |
| C10 | H23 | 1.087772 |
| C10 | C12 | 1.508395 |
| C11 | H24 | 1.089483 |
| C11 | H25 | 1.086209 |
| C12 | H26 | 1.089389 |
| C12 | H27 | 1.096579 |
| C13 | C14 | 1.395323 |
| C13 | C15 | 1.392669 |
| C14 | C16 | 1.386738 |
| C15 | C17 | 1.383433 |
| C15 | H28 | 1.079255 |
| C16 | H29 | 1.080898 |
| C16 | C19 | 1.382118 |
| C17 | H30 | 1.080938 |
| C17 | C19 | 1.382888 |
| C18 | H31 | 1.079214 |
| C20 | H32 | 1.078647 |
Solvation input
| CPCM Dielectric | -0.02629597Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4236.78466524 | Eh |
| Nuclear Repulsion | 2334.74832874 | Eh |
| Electronic Energy | -6571.53299398 | Eh |
| One Electron Energy | -10508.87551425 | Eh |
| Two Electron Energy | 3937.34252027 | Eh |
| Potential Energy | -8465.48213559 | Eh |
| Kinetic Energy | 4228.69747035 | Eh |
| Virial Ratio | 2.00191246 | |
| Dispersion correction | -0.020317170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.47712 | 23.47981 | 0.00269 |
| y | 23.42469 | -23.33253 | 0.09216 |
| z | -10.75840 | 11.07931 | 0.32091 |
| μ [Debye] | 0.84869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4236.78466524 | Eh |
| Final Single Point Energy | -4236.80498241 | |
| CPCM Dielectric | -0.02629597 | Eh |
| Nuclear Repulsion | 2334.74832874 | Eh |
| Dispersion correction | -0.020317170 | Eh |
Report data
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