GENERAL INFO
| Title: | mefentrifluconazole_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436426 |
| 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 | 1.727202 |
| F2 | C19 | 1.344041 |
| F3 | C19 | 1.337407 |
| F4 | C19 | 1.334562 |
| O5 | H35 | 0.972556 |
| O5 | C10 | 1.406790 |
| O6 | C22 | 1.364737 |
| O6 | C18 | 1.360048 |
| N7 | N8 | 1.337748 |
| N7 | C20 | 1.337968 |
| N7 | C12 | 1.448039 |
| N8 | C21 | 1.311575 |
| N9 | C21 | 1.344055 |
| N9 | C20 | 1.310234 |
| C10 | C11 | 1.550972 |
| C10 | C13 | 1.528469 |
| C10 | C12 | 1.544572 |
| C11 | C14 | 1.410025 |
| C11 | C15 | 1.395910 |
| C12 | H28 | 1.092703 |
| C12 | H29 | 1.084153 |
| C13 | H31 | 1.083044 |
| C13 | H32 | 1.091146 |
| C13 | H30 | 1.089546 |
| C14 | C19 | 1.509653 |
| C14 | C16 | 1.394152 |
| C15 | H33 | 1.078515 |
| C15 | C17 | 1.380911 |
| C16 | H34 | 1.080838 |
| C16 | C18 | 1.383084 |
| C17 | H36 | 1.081996 |
| C17 | C18 | 1.380057 |
| C20 | H37 | 1.077695 |
| C21 | H38 | 1.078510 |
| C22 | C24 | 1.386651 |
| C22 | C23 | 1.389400 |
| C23 | C25 | 1.384928 |
| C23 | H39 | 1.082392 |
| C24 | H40 | 1.081793 |
| C24 | C26 | 1.385049 |
| C25 | H41 | 1.081050 |
| C25 | C27 | 1.385925 |
| C26 | H42 | 1.081017 |
| C26 | C27 | 1.385444 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52113409 | Eh |
| Nuclear Repulsion | 2697.39581367 | Eh |
| Electronic Energy | -4466.91694776 | Eh |
| One Electron Energy | -7791.12307439 | Eh |
| Two Electron Energy | 3324.20612662 | Eh |
| Potential Energy | -3533.31805046 | Eh |
| Kinetic Energy | 1763.79691637 | Eh |
| Virial Ratio | 2.00324540 | |
| Dispersion correction | -0.023376058 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.30746 | -18.68965 | 0.61781 |
| y | 1.45882 | -1.88771 | -0.42889 |
| z | 15.99118 | -15.93932 | 0.05186 |
| μ [Debye] | 1.91619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52113409 | Eh |
| Final Single Point Energy | -1769.54451015 | |
| Nuclear Repulsion | 2697.39581367 | Eh |
| Dispersion correction | -0.023376058 | Eh |
Report data
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