GENERAL INFO
| Title: | mefentrifluconazole_CONF75_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436402 |
| 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 | 1.726491 |
| F2 | C19 | 1.335732 |
| F3 | C19 | 1.343463 |
| F4 | C19 | 1.335737 |
| O5 | H35 | 0.969129 |
| O5 | C10 | 1.408919 |
| O6 | C22 | 1.365925 |
| O6 | C18 | 1.357994 |
| N7 | C12 | 1.444486 |
| N7 | C20 | 1.337285 |
| N7 | N8 | 1.337356 |
| N8 | C21 | 1.313264 |
| N9 | C21 | 1.344461 |
| N9 | C20 | 1.310364 |
| C10 | C11 | 1.543056 |
| C10 | C12 | 1.547751 |
| C10 | C13 | 1.532183 |
| C11 | C14 | 1.409113 |
| C11 | C15 | 1.397521 |
| C12 | H29 | 1.091798 |
| C12 | H28 | 1.085370 |
| C13 | H32 | 1.090840 |
| C13 | H30 | 1.088767 |
| C13 | H31 | 1.084536 |
| C14 | C16 | 1.394431 |
| C14 | C19 | 1.510553 |
| C15 | H33 | 1.077678 |
| C15 | C17 | 1.379909 |
| C16 | C18 | 1.383923 |
| C16 | H34 | 1.079880 |
| C17 | H36 | 1.082020 |
| C17 | C18 | 1.381441 |
| C20 | H37 | 1.079129 |
| C21 | H38 | 1.078516 |
| C22 | C24 | 1.388828 |
| C22 | C23 | 1.385594 |
| C23 | H39 | 1.081806 |
| C23 | C25 | 1.385820 |
| C24 | H40 | 1.082508 |
| C24 | C26 | 1.384459 |
| C25 | H41 | 1.081114 |
| C25 | C27 | 1.385196 |
| C26 | H42 | 1.081115 |
| C26 | C27 | 1.386965 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52134638 | Eh |
| Nuclear Repulsion | 2604.68120238 | Eh |
| Electronic Energy | -4374.20254877 | Eh |
| One Electron Energy | -7605.59126866 | Eh |
| Two Electron Energy | 3231.38871989 | Eh |
| Potential Energy | -3533.31060359 | Eh |
| Kinetic Energy | 1763.78925720 | Eh |
| Virial Ratio | 2.00324987 | |
| Dispersion correction | -0.022226892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.85955 | -14.50723 | -0.64768 |
| y | 20.06058 | -19.82586 | 0.23472 |
| z | 8.97219 | -8.98040 | -0.00821 |
| μ [Debye] | 1.75116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52134638 | Eh |
| Final Single Point Energy | -1769.54357328 | |
| Nuclear Repulsion | 2604.68120238 | Eh |
| Dispersion correction | -0.022226892 | Eh |
Report data
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