GENERAL INFO
| Title: | mefentrifluconazole_CONF104_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207975 |
| 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 | 1.726088 |
| F2 | C19 | 1.340995 |
| F3 | C19 | 1.335572 |
| F4 | C19 | 1.333857 |
| O5 | C10 | 1.402637 |
| O5 | H35 | 0.961325 |
| O6 | C22 | 1.367192 |
| O6 | C18 | 1.357067 |
| N7 | C12 | 1.437928 |
| N7 | C20 | 1.340752 |
| N7 | N8 | 1.337970 |
| N8 | C21 | 1.310797 |
| N9 | C21 | 1.349135 |
| N9 | C20 | 1.308694 |
| C10 | C12 | 1.539358 |
| C10 | C11 | 1.535572 |
| C10 | C13 | 1.533990 |
| C11 | C14 | 1.406940 |
| C11 | C15 | 1.395521 |
| C12 | H29 | 1.089500 |
| C12 | H28 | 1.088585 |
| C13 | H30 | 1.092134 |
| C13 | H32 | 1.089375 |
| C13 | H31 | 1.087623 |
| C14 | C19 | 1.516855 |
| C14 | C16 | 1.394192 |
| C15 | C17 | 1.379445 |
| C15 | H33 | 1.080321 |
| C16 | C18 | 1.384804 |
| C16 | H34 | 1.079656 |
| C17 | C18 | 1.382948 |
| C17 | H36 | 1.081801 |
| C20 | H37 | 1.078305 |
| C21 | H38 | 1.078774 |
| C22 | C23 | 1.388463 |
| C22 | C24 | 1.385327 |
| C23 | C25 | 1.384377 |
| C23 | H39 | 1.082420 |
| C24 | C26 | 1.385861 |
| C24 | H40 | 1.081773 |
| C25 | C27 | 1.386924 |
| C25 | H41 | 1.081022 |
| C26 | C27 | 1.385227 |
| C26 | H42 | 1.081057 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51786967 | Eh |
| Nuclear Repulsion | 2604.57642918 | Eh |
| Electronic Energy | -4374.09429885 | Eh |
| One Electron Energy | -7605.59608920 | Eh |
| Two Electron Energy | 3231.50179036 | Eh |
| Potential Energy | -3533.32439939 | Eh |
| Kinetic Energy | 1763.80652973 | Eh |
| Virial Ratio | 2.00323808 | |
| Dispersion correction | -0.022072143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.60629 | -15.60210 | -0.99581 |
| y | 19.90740 | -20.21714 | -0.30974 |
| z | -16.22999 | 14.89851 | -1.33148 |
| μ [Debye] | 4.29887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51786967 | Eh |
| Final Single Point Energy | -1769.53994181 | |
| Nuclear Repulsion | 2604.57642918 | Eh |
| Dispersion correction | -0.022072143 | Eh |
Report data
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