GENERAL INFO
| Title: | mefentrifluconazole_CONF38_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436414 |
| 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 | 1.727093 |
| F2 | C19 | 1.342892 |
| F3 | C19 | 1.330791 |
| F4 | C19 | 1.335033 |
| O5 | H35 | 0.969727 |
| O5 | C10 | 1.394389 |
| O6 | C18 | 1.359589 |
| O6 | C22 | 1.365207 |
| N7 | N8 | 1.335939 |
| N7 | C20 | 1.337446 |
| N7 | C12 | 1.442891 |
| N8 | C21 | 1.312363 |
| N9 | C20 | 1.309589 |
| N9 | C21 | 1.345207 |
| C10 | C11 | 1.536018 |
| C10 | C13 | 1.527624 |
| C10 | C12 | 1.549828 |
| C11 | C15 | 1.394071 |
| C11 | C14 | 1.406505 |
| C12 | H28 | 1.091727 |
| C12 | H29 | 1.088663 |
| C13 | H30 | 1.087640 |
| C13 | H32 | 1.091194 |
| C13 | H31 | 1.089844 |
| C14 | C16 | 1.392845 |
| C14 | C19 | 1.517448 |
| C15 | H33 | 1.081392 |
| C15 | C17 | 1.380605 |
| C16 | H34 | 1.080212 |
| C16 | C18 | 1.384745 |
| C17 | C18 | 1.381095 |
| C17 | H36 | 1.081783 |
| C20 | H37 | 1.079276 |
| C21 | H38 | 1.078358 |
| C22 | C23 | 1.386328 |
| C22 | C24 | 1.389192 |
| C23 | C25 | 1.385145 |
| C23 | H39 | 1.081846 |
| C24 | H40 | 1.082451 |
| C24 | C26 | 1.384857 |
| C25 | C27 | 1.385341 |
| C25 | H41 | 1.080989 |
| C26 | H42 | 1.081014 |
| C26 | C27 | 1.386014 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51965728 | Eh |
| Nuclear Repulsion | 2690.03765931 | Eh |
| Electronic Energy | -4459.55731660 | Eh |
| One Electron Energy | -7776.86035578 | Eh |
| Two Electron Energy | 3317.30303919 | Eh |
| Potential Energy | -3533.33116428 | Eh |
| Kinetic Energy | 1763.81150699 | Eh |
| Virial Ratio | 2.00323626 | |
| Dispersion correction | -0.023219840 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.09564 | -14.65044 | 0.44520 |
| y | 19.17298 | -18.23691 | 0.93607 |
| z | -15.64837 | 14.07548 | -1.57289 |
| μ [Debye] | 4.78805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51965728 | Eh |
| Final Single Point Energy | -1769.54287712 | |
| Nuclear Repulsion | 2690.03765931 | Eh |
| Dispersion correction | -0.023219840 | Eh |
Report data
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