GENERAL INFO
| Title: | mefentrifluconazole_CONF41_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207946 |
| 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 | 1.726921 |
| F2 | C19 | 1.343144 |
| F3 | C19 | 1.330994 |
| F4 | C19 | 1.335246 |
| O5 | C10 | 1.394623 |
| O5 | H35 | 0.969802 |
| O6 | C22 | 1.365511 |
| O6 | C18 | 1.359250 |
| N7 | C12 | 1.442674 |
| N7 | C20 | 1.337517 |
| N7 | N8 | 1.335954 |
| N8 | C21 | 1.312454 |
| N9 | C21 | 1.345039 |
| N9 | C20 | 1.309538 |
| C10 | C12 | 1.549808 |
| C10 | C11 | 1.535694 |
| C10 | C13 | 1.527947 |
| C11 | C14 | 1.406309 |
| C11 | C15 | 1.394304 |
| C12 | H28 | 1.091596 |
| C12 | H29 | 1.088502 |
| C13 | H32 | 1.091174 |
| C13 | H31 | 1.089824 |
| C13 | H30 | 1.087464 |
| C14 | C19 | 1.517567 |
| C14 | C16 | 1.393157 |
| C15 | C17 | 1.380320 |
| C15 | H33 | 1.081396 |
| C16 | C18 | 1.384774 |
| C16 | H34 | 1.080138 |
| C17 | C18 | 1.381643 |
| C17 | H36 | 1.081830 |
| C20 | H37 | 1.079295 |
| C21 | H38 | 1.078287 |
| C22 | C23 | 1.389212 |
| C22 | C24 | 1.386090 |
| C23 | C25 | 1.384736 |
| C23 | H39 | 1.082498 |
| C24 | C26 | 1.385386 |
| C24 | H40 | 1.081940 |
| C25 | C27 | 1.386259 |
| C25 | H41 | 1.081010 |
| C26 | C27 | 1.385221 |
| C26 | H42 | 1.081005 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51973255 | Eh |
| Nuclear Repulsion | 2686.80536097 | Eh |
| Electronic Energy | -4456.32509352 | Eh |
| One Electron Energy | -7770.41443746 | Eh |
| Two Electron Energy | 3314.08934394 | Eh |
| Potential Energy | -3533.32735997 | Eh |
| Kinetic Energy | 1763.80762742 | Eh |
| Virial Ratio | 2.00323851 | |
| Dispersion correction | -0.023142311 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.22520 | -14.81184 | 0.41335 |
| y | 18.59677 | -17.75163 | 0.84514 |
| z | -16.53784 | 14.92737 | -1.61047 |
| μ [Debye] | 4.74080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51973255 | Eh |
| Final Single Point Energy | -1769.54287486 | |
| Nuclear Repulsion | 2686.80536097 | Eh |
| Dispersion correction | -0.023142311 | Eh |
Report data
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