GENERAL INFO
| Title: | mefentrifluconazole_CONF212_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436376 |
| 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 | 1.731909 |
| F2 | C19 | 1.343885 |
| F3 | C19 | 1.339539 |
| F4 | C19 | 1.331456 |
| O5 | H35 | 0.962950 |
| O5 | C10 | 1.399615 |
| O6 | C22 | 1.367040 |
| O6 | C18 | 1.360437 |
| N7 | C20 | 1.336381 |
| N7 | C12 | 1.441357 |
| N7 | N8 | 1.333892 |
| N8 | C21 | 1.307761 |
| N9 | C20 | 1.310483 |
| N9 | C21 | 1.347808 |
| C10 | C11 | 1.537579 |
| C10 | C13 | 1.531470 |
| C10 | C12 | 1.540599 |
| C11 | C15 | 1.397082 |
| C11 | C14 | 1.406290 |
| C12 | H28 | 1.089585 |
| C12 | H29 | 1.089010 |
| C13 | H31 | 1.091712 |
| C13 | H30 | 1.091219 |
| C13 | H32 | 1.087764 |
| C14 | C19 | 1.514063 |
| C14 | C16 | 1.396181 |
| C15 | C17 | 1.379111 |
| C15 | H33 | 1.081035 |
| C16 | C18 | 1.383255 |
| C16 | H34 | 1.079671 |
| C17 | H36 | 1.082341 |
| C17 | C18 | 1.382962 |
| C20 | H37 | 1.079205 |
| C21 | H38 | 1.079155 |
| C22 | C23 | 1.386946 |
| C22 | C24 | 1.388793 |
| C23 | H39 | 1.082387 |
| C23 | C25 | 1.385644 |
| C24 | H40 | 1.082548 |
| C24 | C26 | 1.385764 |
| C25 | H41 | 1.081516 |
| C25 | C27 | 1.385617 |
| C26 | H42 | 1.081430 |
| C26 | C27 | 1.386187 |
Solvation input
| CPCM Dielectric | -0.03714510Eh |
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 | -1769.54271905 | Eh |
| Nuclear Repulsion | 2694.13214529 | Eh |
| Electronic Energy | -4463.67486434 | Eh |
| One Electron Energy | -7785.70619508 | Eh |
| Two Electron Energy | 3322.03133074 | Eh |
| Potential Energy | -3533.33643289 | Eh |
| Kinetic Energy | 1763.79371384 | Eh |
| Virial Ratio | 2.00325945 | |
| Dispersion correction | -0.023610995 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.16236 | -15.06007 | 0.10229 |
| y | 15.40560 | -15.31404 | 0.09156 |
| z | -20.20593 | 16.64990 | -3.55604 |
| μ [Debye] | 9.04546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54271905 | Eh |
| Final Single Point Energy | -1769.56633005 | |
| CPCM Dielectric | -0.0371451 | Eh |
| Nuclear Repulsion | 2694.13214529 | Eh |
| Dispersion correction | -0.023610995 | Eh |
Report data
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