GENERAL INFO
| Title: | mefentrifluconazole_CONF106_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207973 |
| 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 | 1.726188 |
| F2 | C19 | 1.341003 |
| F3 | C19 | 1.335503 |
| F4 | C19 | 1.333692 |
| O5 | C10 | 1.402503 |
| O5 | H35 | 0.961133 |
| O6 | C22 | 1.366486 |
| O6 | C18 | 1.357653 |
| N7 | C12 | 1.437843 |
| N7 | C20 | 1.340559 |
| N7 | N8 | 1.338097 |
| N8 | C21 | 1.310661 |
| N9 | C21 | 1.349102 |
| N9 | C20 | 1.308681 |
| C10 | C12 | 1.538965 |
| C10 | C11 | 1.535703 |
| C10 | C13 | 1.534152 |
| C11 | C14 | 1.407049 |
| C11 | C15 | 1.395252 |
| C12 | H29 | 1.089517 |
| C12 | H28 | 1.088556 |
| C13 | H32 | 1.091992 |
| C13 | H31 | 1.089289 |
| C13 | H30 | 1.087707 |
| C14 | C19 | 1.516880 |
| C14 | C16 | 1.393830 |
| C15 | C17 | 1.379779 |
| C15 | H33 | 1.080298 |
| C16 | C18 | 1.384981 |
| C16 | H34 | 1.079825 |
| C17 | C18 | 1.382467 |
| C17 | H36 | 1.081789 |
| C20 | H37 | 1.078349 |
| C21 | H38 | 1.078806 |
| C22 | C23 | 1.388687 |
| C22 | C24 | 1.385199 |
| C23 | C25 | 1.384302 |
| C23 | H39 | 1.082147 |
| C24 | C26 | 1.385716 |
| C24 | H40 | 1.081666 |
| C25 | C27 | 1.386461 |
| C25 | H41 | 1.080888 |
| C26 | C27 | 1.385046 |
| C26 | H42 | 1.080784 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51778194 | Eh |
| Nuclear Repulsion | 2604.66892540 | Eh |
| Electronic Energy | -4374.18670734 | Eh |
| One Electron Energy | -7605.76104065 | Eh |
| Two Electron Energy | 3231.57433331 | Eh |
| Potential Energy | -3533.33125719 | Eh |
| Kinetic Energy | 1763.81347525 | Eh |
| Virial Ratio | 2.00323408 | |
| Dispersion correction | -0.022074553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.57236 | -15.49947 | -0.92711 |
| y | 19.70815 | -20.03007 | -0.32191 |
| z | -16.30519 | 14.96586 | -1.33933 |
| μ [Debye] | 4.22044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51778194 | Eh |
| Final Single Point Energy | -1769.5398565 | |
| Nuclear Repulsion | 2604.6689254 | Eh |
| Dispersion correction | -0.022074553 | Eh |
Report data
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