GENERAL INFO
| Title: | mefentrifluconazole_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207913 |
| 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 | 1.732323 |
| F2 | C19 | 1.334990 |
| F3 | C19 | 1.336028 |
| F4 | C19 | 1.343587 |
| O5 | C10 | 1.404601 |
| O5 | H35 | 0.963581 |
| O6 | C22 | 1.367302 |
| O6 | C18 | 1.361237 |
| N7 | C12 | 1.441264 |
| N7 | C20 | 1.335653 |
| N7 | N8 | 1.335550 |
| N8 | C21 | 1.308776 |
| N9 | C21 | 1.346815 |
| N9 | C20 | 1.311342 |
| C10 | C12 | 1.549140 |
| C10 | C13 | 1.530171 |
| C10 | C11 | 1.530029 |
| C11 | C14 | 1.408877 |
| C11 | C15 | 1.393928 |
| C12 | H28 | 1.089023 |
| C12 | H29 | 1.088080 |
| C13 | H31 | 1.092544 |
| C13 | H32 | 1.090616 |
| C13 | H30 | 1.088335 |
| C14 | C19 | 1.514469 |
| C14 | C16 | 1.393517 |
| C15 | C17 | 1.381695 |
| C15 | H33 | 1.079985 |
| C16 | C18 | 1.385095 |
| C16 | H34 | 1.080446 |
| C17 | C18 | 1.380797 |
| C17 | H36 | 1.082457 |
| C20 | H37 | 1.078804 |
| C21 | H38 | 1.079219 |
| C22 | C23 | 1.389065 |
| C22 | C24 | 1.386630 |
| C23 | C25 | 1.385517 |
| C23 | H39 | 1.082840 |
| C24 | C26 | 1.385961 |
| C24 | H40 | 1.082616 |
| C25 | C27 | 1.386458 |
| C25 | H41 | 1.081586 |
| C26 | C27 | 1.385560 |
| C26 | H42 | 1.081635 |
Solvation input
| CPCM Dielectric | -0.03000484Eh |
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 | -1769.54492406 | Eh |
| Nuclear Repulsion | 2606.18420002 | Eh |
| Electronic Energy | -4375.72912408 | Eh |
| One Electron Energy | -7609.02864808 | Eh |
| Two Electron Energy | 3233.29952399 | Eh |
| Potential Energy | -3533.33435070 | Eh |
| Kinetic Energy | 1763.78942663 | Eh |
| Virial Ratio | 2.00326314 | |
| Dispersion correction | -0.022097791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.87002 | -14.89772 | -1.02770 |
| y | 21.76614 | -20.88202 | 0.88412 |
| z | -14.52591 | 13.15484 | -1.37107 |
| μ [Debye] | 4.90091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54492406 | Eh |
| Final Single Point Energy | -1769.56702185 | |
| CPCM Dielectric | -0.03000484 | Eh |
| Nuclear Repulsion | 2606.18420002 | Eh |
| Dispersion correction | -0.022097791 | Eh |
Report data
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