GENERAL INFO
| Title: | mefentrifluconazole_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207906 |
| 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 | 1.731902 |
| F2 | C19 | 1.334645 |
| F3 | C19 | 1.345125 |
| F4 | C19 | 1.336650 |
| O5 | C10 | 1.402531 |
| O5 | H35 | 0.962090 |
| O6 | C22 | 1.367986 |
| O6 | C18 | 1.362088 |
| N7 | C12 | 1.439846 |
| N7 | N8 | 1.336494 |
| N7 | C20 | 1.335122 |
| N8 | C21 | 1.308310 |
| N9 | C21 | 1.347316 |
| N9 | C20 | 1.311316 |
| C10 | C12 | 1.555121 |
| C10 | C11 | 1.530100 |
| C10 | C13 | 1.527689 |
| C11 | C14 | 1.406874 |
| C11 | C15 | 1.395510 |
| C12 | H29 | 1.090013 |
| C12 | H28 | 1.087229 |
| C13 | H31 | 1.091387 |
| C13 | H30 | 1.089624 |
| C13 | H32 | 1.089167 |
| C14 | C19 | 1.514264 |
| C14 | C16 | 1.394724 |
| C15 | C17 | 1.380887 |
| C15 | H33 | 1.080565 |
| C16 | C18 | 1.383850 |
| C16 | H34 | 1.080234 |
| C17 | C18 | 1.381772 |
| C17 | H36 | 1.082307 |
| C20 | H37 | 1.078554 |
| C21 | H38 | 1.079342 |
| C22 | C24 | 1.388933 |
| C22 | C23 | 1.386654 |
| C23 | C25 | 1.386074 |
| C23 | H39 | 1.082457 |
| C24 | C26 | 1.385486 |
| C24 | H40 | 1.082723 |
| C25 | C27 | 1.385666 |
| C25 | H41 | 1.081585 |
| C26 | C27 | 1.386396 |
| C26 | H42 | 1.081477 |
Solvation input
| CPCM Dielectric | -0.03085678Eh |
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 | -1769.54489100 | Eh |
| Nuclear Repulsion | 2592.95832296 | Eh |
| Electronic Energy | -4362.50321396 | Eh |
| One Electron Energy | -7582.56647298 | Eh |
| Two Electron Energy | 3220.06325901 | Eh |
| Potential Energy | -3533.33555108 | Eh |
| Kinetic Energy | 1763.79066008 | Eh |
| Virial Ratio | 2.00326242 | |
| Dispersion correction | -0.021891474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.31124 | -13.47950 | -1.16826 |
| y | 25.34304 | -24.35436 | 0.98867 |
| z | -6.22147 | 5.44732 | -0.77415 |
| μ [Debye] | 4.35948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.544891 | Eh |
| Final Single Point Energy | -1769.56678248 | |
| CPCM Dielectric | -0.03085678 | Eh |
| Nuclear Repulsion | 2592.95832296 | Eh |
| Dispersion correction | -0.021891474 | Eh |
Report data
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