GENERAL INFO
| Title: | mefentrifluconazole_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207873 |
| 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 | 1.732636 |
| F2 | C19 | 1.334384 |
| F3 | C19 | 1.337385 |
| F4 | C19 | 1.342796 |
| O5 | C10 | 1.404030 |
| O5 | H35 | 0.964012 |
| O6 | C22 | 1.367040 |
| O6 | C18 | 1.362681 |
| N7 | C12 | 1.441279 |
| N7 | C20 | 1.335622 |
| N7 | N8 | 1.335059 |
| N8 | C21 | 1.309559 |
| N9 | C21 | 1.347678 |
| N9 | C20 | 1.311531 |
| C10 | C12 | 1.560171 |
| C10 | C13 | 1.530126 |
| C10 | C11 | 1.526436 |
| C11 | C14 | 1.410174 |
| C11 | C15 | 1.393540 |
| C12 | H29 | 1.091116 |
| C12 | H28 | 1.086907 |
| C13 | H32 | 1.092667 |
| C13 | H30 | 1.090567 |
| C13 | H31 | 1.088071 |
| C14 | C19 | 1.513198 |
| C14 | C16 | 1.392601 |
| C15 | C17 | 1.381207 |
| C15 | H33 | 1.078643 |
| C16 | C18 | 1.383429 |
| C16 | H34 | 1.080297 |
| C17 | C18 | 1.380904 |
| C17 | H36 | 1.082162 |
| C20 | H37 | 1.078948 |
| C21 | H38 | 1.079047 |
| C22 | C23 | 1.389907 |
| C22 | C24 | 1.387204 |
| C23 | C25 | 1.385955 |
| C23 | H39 | 1.083404 |
| C24 | C26 | 1.385510 |
| C24 | H40 | 1.082330 |
| C25 | C27 | 1.385895 |
| C25 | H41 | 1.081555 |
| C26 | C27 | 1.385541 |
| C26 | H42 | 1.081406 |
Solvation input
| CPCM Dielectric | -0.02874584Eh |
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 | -1769.54156609 | Eh |
| Nuclear Repulsion | 2718.36130644 | Eh |
| Electronic Energy | -4487.90287253 | Eh |
| One Electron Energy | -7833.91671732 | Eh |
| Two Electron Energy | 3346.01384479 | Eh |
| Potential Energy | -3533.33771064 | Eh |
| Kinetic Energy | 1763.79614454 | Eh |
| Virial Ratio | 2.00325742 | |
| Dispersion correction | -0.025379161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.43961 | -5.20241 | 1.23720 |
| y | 16.01505 | -15.20677 | 0.80829 |
| z | -11.08044 | 10.29518 | -0.78525 |
| μ [Debye] | 4.25371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54156609 | Eh |
| Final Single Point Energy | -1769.56694525 | |
| CPCM Dielectric | -0.02874584 | Eh |
| Nuclear Repulsion | 2718.36130644 | Eh |
| Dispersion correction | -0.025379161 | Eh |
Report data
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