GENERAL INFO
| Title: | bromuconazole_trans_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210336 |
| 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 | 1.942185 |
| Cl2 | C14 | 1.733288 |
| Cl3 | C19 | 1.723012 |
| O4 | C8 | 1.419307 |
| O4 | C12 | 1.411528 |
| N5 | C11 | 1.437788 |
| N5 | C18 | 1.341352 |
| N5 | N6 | 1.337646 |
| N6 | C20 | 1.311294 |
| N7 | C20 | 1.349439 |
| N7 | C18 | 1.308268 |
| C8 | C9 | 1.552549 |
| C8 | C11 | 1.537973 |
| C8 | C13 | 1.524161 |
| C9 | C10 | 1.520477 |
| C9 | H22 | 1.090601 |
| C9 | H21 | 1.087164 |
| C10 | C12 | 1.515974 |
| C10 | H23 | 1.091240 |
| C11 | H24 | 1.091320 |
| C11 | H25 | 1.087282 |
| C12 | H26 | 1.097100 |
| C12 | H27 | 1.089764 |
| C13 | C14 | 1.394682 |
| C13 | C15 | 1.392579 |
| C14 | C16 | 1.386453 |
| C15 | C17 | 1.383836 |
| C15 | H28 | 1.080088 |
| C16 | C19 | 1.383062 |
| C16 | H29 | 1.080607 |
| C17 | C19 | 1.383322 |
| C17 | H30 | 1.080758 |
| C18 | H31 | 1.078476 |
| C20 | H32 | 1.078648 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4236.77244660 | Eh |
| Nuclear Repulsion | 2272.52847265 | Eh |
| Electronic Energy | -6509.30091925 | Eh |
| One Electron Energy | -10384.07356297 | Eh |
| Two Electron Energy | 3874.77264372 | Eh |
| Potential Energy | -8465.45515163 | Eh |
| Kinetic Energy | 4228.68270502 | Eh |
| Virial Ratio | 2.00191306 | |
| Dispersion correction | -0.019873022 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.88613 | 1.74384 | 0.85771 |
| y | 28.62470 | -28.35652 | 0.26818 |
| z | -17.94535 | 17.27770 | -0.66765 |
| μ [Debye] | 2.84563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4236.7724466 | Eh |
| Final Single Point Energy | -4236.79231962 | |
| Nuclear Repulsion | 2272.52847265 | Eh |
| Dispersion correction | -0.019873022 | Eh |
Report data
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