GENERAL INFO
| Title: | mefentrifluconazole_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207871 |
| 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 | 1.732007 |
| F2 | C19 | 1.334371 |
| F3 | C19 | 1.337992 |
| F4 | C19 | 1.344218 |
| O5 | C10 | 1.402082 |
| O5 | H35 | 0.971366 |
| O6 | C22 | 1.367069 |
| O6 | C18 | 1.360831 |
| N7 | C12 | 1.444630 |
| N7 | N8 | 1.335921 |
| N7 | C20 | 1.332260 |
| N8 | C21 | 1.310286 |
| N9 | C21 | 1.344154 |
| N9 | C20 | 1.313383 |
| C10 | C12 | 1.547425 |
| C10 | C11 | 1.535864 |
| C10 | C13 | 1.525527 |
| C11 | C14 | 1.404783 |
| C11 | C15 | 1.396041 |
| C12 | H28 | 1.091392 |
| C12 | H29 | 1.086941 |
| C13 | H30 | 1.091808 |
| C13 | H32 | 1.089813 |
| C13 | H31 | 1.089242 |
| C14 | C19 | 1.513388 |
| C14 | C16 | 1.396079 |
| C15 | C17 | 1.379261 |
| C15 | H33 | 1.081298 |
| C16 | C18 | 1.383435 |
| C16 | H34 | 1.080232 |
| C17 | C18 | 1.383475 |
| C17 | H36 | 1.082287 |
| C20 | H37 | 1.078683 |
| C21 | H38 | 1.078738 |
| C22 | C24 | 1.388718 |
| C22 | C23 | 1.386907 |
| C23 | C25 | 1.385729 |
| C23 | H39 | 1.082394 |
| C24 | C26 | 1.385677 |
| C24 | H40 | 1.082590 |
| C25 | C27 | 1.385606 |
| C25 | H41 | 1.081516 |
| C26 | C27 | 1.386371 |
| C26 | H42 | 1.081376 |
Solvation input
| CPCM Dielectric | -0.03212558Eh |
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 | -1769.54796560 | Eh |
| Nuclear Repulsion | 2673.51160932 | Eh |
| Electronic Energy | -4443.05957493 | Eh |
| One Electron Energy | -7744.39531324 | Eh |
| Two Electron Energy | 3301.33573831 | Eh |
| Potential Energy | -3533.33847658 | Eh |
| Kinetic Energy | 1763.79051098 | Eh |
| Virial Ratio | 2.00326425 | |
| Dispersion correction | -0.023061812 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.13870 | -14.79880 | 0.33989 |
| y | 20.59882 | -19.09689 | 1.50193 |
| z | -14.86512 | 12.56235 | -2.30278 |
| μ [Debye] | 7.04132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5479656 | Eh |
| Final Single Point Energy | -1769.57102742 | |
| CPCM Dielectric | -0.03212558 | Eh |
| Nuclear Repulsion | 2673.51160932 | Eh |
| Dispersion correction | -0.023061812 | Eh |
Report data
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