GENERAL INFO
| Title: | mefentrifluconazole_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436373 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732107 |
| F2 | C19 | 1.337013 |
| F3 | C19 | 1.335993 |
| F4 | C19 | 1.342987 |
| O5 | H35 | 0.963667 |
| O5 | C10 | 1.406330 |
| O6 | C18 | 1.360137 |
| O6 | C22 | 1.367245 |
| N7 | C12 | 1.439972 |
| N7 | N8 | 1.335095 |
| N7 | C20 | 1.335145 |
| N8 | C21 | 1.309207 |
| N9 | C21 | 1.346766 |
| N9 | C20 | 1.310834 |
| C10 | C11 | 1.533446 |
| C10 | C12 | 1.547966 |
| C10 | C13 | 1.530791 |
| C11 | C14 | 1.409358 |
| C11 | C15 | 1.394106 |
| C12 | H29 | 1.090368 |
| C12 | H28 | 1.087706 |
| C13 | H30 | 1.092071 |
| C13 | H32 | 1.091165 |
| C13 | H31 | 1.087097 |
| C14 | C19 | 1.513043 |
| C14 | C16 | 1.391589 |
| C15 | C17 | 1.382951 |
| C15 | H33 | 1.079727 |
| C16 | C18 | 1.384968 |
| C16 | H34 | 1.080512 |
| C17 | C18 | 1.382118 |
| C17 | H36 | 1.081844 |
| C20 | H37 | 1.078989 |
| C21 | H38 | 1.079087 |
| C22 | C23 | 1.388815 |
| C22 | C24 | 1.386451 |
| C23 | H39 | 1.082531 |
| C23 | C25 | 1.385610 |
| C24 | H40 | 1.082339 |
| C24 | C26 | 1.385968 |
| C25 | H41 | 1.081429 |
| C25 | C27 | 1.386438 |
| C26 | H42 | 1.081445 |
| C26 | C27 | 1.385409 |
Solvation input
| CPCM Dielectric | -0.02951221Eh |
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 | -1769.54582348 | Eh |
| Nuclear Repulsion | 2652.95129072 | Eh |
| Electronic Energy | -4422.49711420 | Eh |
| One Electron Energy | -7702.61722100 | Eh |
| Two Electron Energy | 3280.12010680 | Eh |
| Potential Energy | -3533.33568947 | Eh |
| Kinetic Energy | 1763.78986599 | Eh |
| Virial Ratio | 2.00326340 | |
| Dispersion correction | -0.023510341 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.98826 | -5.88295 | 0.10531 |
| y | 18.63913 | -18.63935 | -0.00022 |
| z | -5.90464 | 4.65827 | -1.24637 |
| μ [Debye] | 3.17931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54582348 | Eh |
| Final Single Point Energy | -1769.56933382 | |
| CPCM Dielectric | -0.02951221 | Eh |
| Nuclear Repulsion | 2652.95129072 | Eh |
| Dispersion correction | -0.023510341 | Eh |
Report data
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