GENERAL INFO
| Title: | mefentrifluconazole_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436371 |
| 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 | 1.732145 |
| F2 | C19 | 1.337669 |
| F3 | C19 | 1.343978 |
| F4 | C19 | 1.333777 |
| O5 | H35 | 0.971215 |
| O5 | C10 | 1.403470 |
| O6 | C18 | 1.363124 |
| O6 | C22 | 1.365850 |
| N7 | C12 | 1.445254 |
| N7 | C20 | 1.331649 |
| N7 | N8 | 1.335527 |
| N8 | C21 | 1.309902 |
| N9 | C21 | 1.344014 |
| N9 | C20 | 1.313582 |
| C10 | C13 | 1.524967 |
| C10 | C11 | 1.535272 |
| C10 | C12 | 1.546912 |
| C11 | C14 | 1.406431 |
| C11 | C15 | 1.394544 |
| C12 | H28 | 1.091559 |
| C12 | H29 | 1.087546 |
| C13 | H31 | 1.091795 |
| C13 | H32 | 1.089006 |
| C13 | H30 | 1.089861 |
| C14 | C19 | 1.513332 |
| C14 | C16 | 1.393936 |
| C15 | H33 | 1.081045 |
| C15 | C17 | 1.380872 |
| C16 | H34 | 1.080740 |
| C16 | C18 | 1.383879 |
| C17 | C18 | 1.381077 |
| C17 | H36 | 1.082132 |
| C20 | H37 | 1.078734 |
| C21 | H38 | 1.078804 |
| C22 | C23 | 1.386879 |
| C22 | C24 | 1.389314 |
| C23 | C25 | 1.385603 |
| C23 | H39 | 1.082205 |
| C24 | C26 | 1.385764 |
| C24 | H40 | 1.082444 |
| C25 | C27 | 1.385540 |
| C25 | H41 | 1.081333 |
| C26 | H42 | 1.081394 |
| C26 | C27 | 1.385973 |
Solvation input
| CPCM Dielectric | -0.03177830Eh |
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 | -1769.54806665 | Eh |
| Nuclear Repulsion | 2695.12361460 | Eh |
| Electronic Energy | -4464.67168125 | Eh |
| One Electron Energy | -7787.50384082 | Eh |
| Two Electron Energy | 3322.83215957 | Eh |
| Potential Energy | -3533.35326378 | Eh |
| Kinetic Energy | 1763.80519713 | Eh |
| Virial Ratio | 2.00325595 | |
| Dispersion correction | -0.023355732 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.96650 | -14.21668 | 0.74982 |
| y | 19.71704 | -18.18233 | 1.53472 |
| z | -14.89687 | 12.61969 | -2.27718 |
| μ [Debye] | 7.23548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54806665 | Eh |
| Final Single Point Energy | -1769.57142238 | |
| CPCM Dielectric | -0.0317783 | Eh |
| Nuclear Repulsion | 2695.1236146 | Eh |
| Dispersion correction | -0.023355732 | Eh |
Report data
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