GENERAL INFO
| Title: | mefentrifluconazole_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436384 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732146 |
| F2 | C19 | 1.344386 |
| F3 | C19 | 1.335788 |
| F4 | C19 | 1.335157 |
| O5 | H35 | 0.962601 |
| O5 | C10 | 1.403395 |
| O6 | C22 | 1.367139 |
| O6 | C18 | 1.360758 |
| N7 | C12 | 1.440649 |
| N7 | N8 | 1.335766 |
| N7 | C20 | 1.334382 |
| N8 | C21 | 1.308505 |
| N9 | C21 | 1.346971 |
| N9 | C20 | 1.311380 |
| C10 | C11 | 1.530025 |
| C10 | C12 | 1.555052 |
| C10 | C13 | 1.527802 |
| C11 | C14 | 1.407267 |
| C11 | C15 | 1.394926 |
| C12 | H28 | 1.087296 |
| C12 | H29 | 1.090330 |
| C13 | H32 | 1.092032 |
| C13 | H30 | 1.088676 |
| C13 | H31 | 1.089900 |
| C14 | C16 | 1.394608 |
| C14 | C19 | 1.514459 |
| C15 | C17 | 1.380531 |
| C15 | H33 | 1.079971 |
| C16 | C18 | 1.384432 |
| C16 | H34 | 1.080241 |
| C17 | C18 | 1.382022 |
| C17 | H36 | 1.082291 |
| C20 | H37 | 1.078229 |
| C21 | H38 | 1.078985 |
| C22 | C24 | 1.388974 |
| C22 | C23 | 1.386449 |
| C23 | H39 | 1.082044 |
| C23 | C25 | 1.385761 |
| C24 | H40 | 1.082394 |
| C24 | C26 | 1.385755 |
| C25 | C27 | 1.385169 |
| C25 | H41 | 1.081243 |
| C26 | C27 | 1.386115 |
| C26 | H42 | 1.081274 |
Solvation input
| CPCM Dielectric | -0.03076278Eh |
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 | -1769.54478085 | Eh |
| Nuclear Repulsion | 2594.08884839 | Eh |
| Electronic Energy | -4363.63362924 | Eh |
| One Electron Energy | -7584.81315821 | Eh |
| Two Electron Energy | 3221.17952897 | Eh |
| Potential Energy | -3533.34367008 | Eh |
| Kinetic Energy | 1763.79888923 | Eh |
| Virial Ratio | 2.00325768 | |
| Dispersion correction | -0.021797409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.97710 | -15.74356 | -0.76646 |
| y | 21.26776 | -20.79142 | 0.47634 |
| z | -13.29135 | 11.70612 | -1.58523 |
| μ [Debye] | 4.63647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54478085 | Eh |
| Final Single Point Energy | -1769.56657826 | |
| CPCM Dielectric | -0.03076278 | Eh |
| Nuclear Repulsion | 2594.08884839 | Eh |
| Dispersion correction | -0.021797409 | Eh |
Report data
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