GENERAL INFO
| Title: | mefentrifluconazole_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207896 |
| 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 | 1.731885 |
| F2 | C19 | 1.343737 |
| F3 | C19 | 1.333192 |
| F4 | C19 | 1.338698 |
| O5 | C10 | 1.399561 |
| O5 | H35 | 0.964295 |
| O6 | C22 | 1.367905 |
| O6 | C18 | 1.362118 |
| N7 | C12 | 1.440594 |
| N7 | C20 | 1.335579 |
| N7 | N8 | 1.335127 |
| N8 | C21 | 1.307915 |
| N9 | C21 | 1.347367 |
| N9 | C20 | 1.310719 |
| C10 | C12 | 1.555295 |
| C10 | C11 | 1.535302 |
| C10 | C13 | 1.526361 |
| C11 | C14 | 1.407981 |
| C11 | C15 | 1.395210 |
| C12 | H29 | 1.090841 |
| C12 | H28 | 1.087689 |
| C13 | H30 | 1.091658 |
| C13 | H32 | 1.089926 |
| C13 | H31 | 1.088502 |
| C14 | C19 | 1.513627 |
| C14 | C16 | 1.393562 |
| C15 | C17 | 1.381624 |
| C15 | H33 | 1.080211 |
| C16 | C18 | 1.384392 |
| C16 | H34 | 1.080554 |
| C17 | C18 | 1.381095 |
| C17 | H36 | 1.082269 |
| C20 | H37 | 1.079051 |
| C21 | H38 | 1.079002 |
| C22 | C23 | 1.389041 |
| C22 | C24 | 1.386594 |
| C23 | C25 | 1.385453 |
| C23 | H39 | 1.082589 |
| C24 | C26 | 1.385948 |
| C24 | H40 | 1.082336 |
| C25 | C27 | 1.386361 |
| C25 | H41 | 1.081509 |
| C26 | C27 | 1.385583 |
| C26 | H42 | 1.081471 |
Solvation input
| CPCM Dielectric | -0.03408441Eh |
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 | -1769.54455522 | Eh |
| Nuclear Repulsion | 2596.41177823 | Eh |
| Electronic Energy | -4365.95633345 | Eh |
| One Electron Energy | -7589.41723246 | Eh |
| Two Electron Energy | 3223.46089901 | Eh |
| Potential Energy | -3533.33117853 | Eh |
| Kinetic Energy | 1763.78662331 | Eh |
| Virial Ratio | 2.00326453 | |
| Dispersion correction | -0.021794961 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.17103 | -16.28178 | -1.11075 |
| y | 19.51977 | -18.76604 | 0.75373 |
| z | -16.04629 | 13.70960 | -2.33669 |
| μ [Debye] | 6.84966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54455522 | Eh |
| Final Single Point Energy | -1769.56635018 | |
| CPCM Dielectric | -0.03408441 | Eh |
| Nuclear Repulsion | 2596.41177823 | Eh |
| Dispersion correction | -0.021794961 | Eh |
Report data
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