GENERAL INFO
| Title: | mefentrifluconazole_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207882 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732260 |
| F2 | C19 | 1.336270 |
| F3 | C19 | 1.336866 |
| F4 | C19 | 1.342385 |
| O5 | C10 | 1.406339 |
| O5 | H35 | 0.963430 |
| O6 | C22 | 1.366528 |
| O6 | C18 | 1.365106 |
| N7 | C12 | 1.439768 |
| N7 | C20 | 1.335007 |
| N7 | N8 | 1.334596 |
| N8 | C21 | 1.309588 |
| N9 | C21 | 1.347400 |
| N9 | C20 | 1.311219 |
| C10 | C12 | 1.553257 |
| C10 | C11 | 1.533855 |
| C10 | C13 | 1.531087 |
| C11 | C14 | 1.411065 |
| C11 | C15 | 1.393311 |
| C12 | H29 | 1.089995 |
| C12 | H28 | 1.086518 |
| C13 | H30 | 1.091343 |
| C13 | H32 | 1.090164 |
| C13 | H31 | 1.087573 |
| C14 | C19 | 1.512464 |
| C14 | C16 | 1.391431 |
| C15 | C17 | 1.382891 |
| C15 | H33 | 1.078600 |
| C16 | C18 | 1.385349 |
| C16 | H34 | 1.080677 |
| C17 | C18 | 1.377669 |
| C17 | H36 | 1.082262 |
| C20 | H37 | 1.079006 |
| C21 | H38 | 1.079071 |
| C22 | C24 | 1.389769 |
| C22 | C23 | 1.386910 |
| C23 | C25 | 1.385537 |
| C23 | H39 | 1.082443 |
| C24 | C26 | 1.385988 |
| C24 | H40 | 1.083269 |
| C25 | C27 | 1.385848 |
| C25 | H41 | 1.081527 |
| C26 | C27 | 1.386054 |
| C26 | H42 | 1.081525 |
Solvation input
| CPCM Dielectric | -0.02759837Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.54340485 | Eh |
| Nuclear Repulsion | 2731.52360182 | Eh |
| Electronic Energy | -4501.06700668 | Eh |
| One Electron Energy | -7860.05473522 | Eh |
| Two Electron Energy | 3358.98772854 | Eh |
| Potential Energy | -3533.34283894 | Eh |
| Kinetic Energy | 1763.79943408 | Eh |
| Virial Ratio | 2.00325659 | |
| Dispersion correction | -0.025216474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.05345 | -12.75950 | 1.29396 |
| y | 18.06545 | -18.06951 | -0.00406 |
| z | -15.48514 | 14.09271 | -1.39243 |
| μ [Debye] | 4.83156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54340485 | Eh |
| Final Single Point Energy | -1769.56862133 | |
| CPCM Dielectric | -0.02759837 | Eh |
| Nuclear Repulsion | 2731.52360182 | Eh |
| Dispersion correction | -0.025216474 | Eh |
Report data
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