GENERAL INFO
| Title: | mefentrifluconazole_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207800 |
| 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 | 1.732391 |
| F2 | C19 | 1.343194 |
| F3 | C19 | 1.337587 |
| F4 | C19 | 1.335581 |
| O5 | C10 | 1.408569 |
| O5 | H35 | 0.963805 |
| O6 | C22 | 1.371228 |
| O6 | C18 | 1.367599 |
| N7 | C12 | 1.441195 |
| N7 | N8 | 1.335975 |
| N7 | C20 | 1.334315 |
| N8 | C21 | 1.306374 |
| N9 | C21 | 1.346499 |
| N9 | C20 | 1.310708 |
| C10 | C12 | 1.547495 |
| C10 | C11 | 1.532946 |
| C10 | C13 | 1.530894 |
| C11 | C14 | 1.408147 |
| C11 | C15 | 1.394331 |
| C12 | H29 | 1.090303 |
| C12 | H28 | 1.086377 |
| C13 | H30 | 1.091789 |
| C13 | H32 | 1.090584 |
| C13 | H31 | 1.087733 |
| C14 | C19 | 1.512133 |
| C14 | C16 | 1.392895 |
| C15 | C17 | 1.381160 |
| C15 | H33 | 1.079490 |
| C16 | C18 | 1.384331 |
| C16 | H34 | 1.080170 |
| C17 | C18 | 1.379874 |
| C17 | H36 | 1.081952 |
| C20 | H37 | 1.078572 |
| C21 | H38 | 1.078584 |
| C22 | C24 | 1.389471 |
| C22 | C23 | 1.386899 |
| C23 | C25 | 1.386037 |
| C23 | H39 | 1.082460 |
| C24 | C26 | 1.385751 |
| C24 | H40 | 1.082522 |
| C25 | C27 | 1.386072 |
| C25 | H41 | 1.081429 |
| C26 | C27 | 1.386575 |
| C26 | H42 | 1.081587 |
Solvation input
| CPCM Dielectric | -0.03714811Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53494389 | Eh |
| Nuclear Repulsion | 2694.40646835 | Eh |
| Electronic Energy | -4463.94141225 | Eh |
| One Electron Energy | -7786.22656308 | Eh |
| Two Electron Energy | 3322.28515083 | Eh |
| Potential Energy | -3533.32999723 | Eh |
| Kinetic Energy | 1763.79505333 | Eh |
| Virial Ratio | 2.00325428 | |
| Dispersion correction | -0.024026937 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.90884 | -14.25763 | 1.65121 |
| y | 21.53002 | -21.00100 | 0.52902 |
| z | -13.65229 | 11.81245 | -1.83984 |
| μ [Debye] | 6.42595 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53494389 | Eh |
| Final Single Point Energy | -1769.55897083 | |
| CPCM Dielectric | -0.03714811 | Eh |
| Nuclear Repulsion | 2694.40646835 | Eh |
| Dispersion correction | -0.024026937 | Eh |
Report data
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