GENERAL INFO
| Title: | mefentrifluconazole_CONF87_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207930 |
| 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 | 1.726912 |
| F2 | C19 | 1.335573 |
| F3 | C19 | 1.343356 |
| F4 | C19 | 1.335920 |
| O5 | C10 | 1.408556 |
| O5 | H35 | 0.969187 |
| O6 | C22 | 1.365515 |
| O6 | C18 | 1.358593 |
| N7 | C12 | 1.444499 |
| N7 | N8 | 1.337435 |
| N7 | C20 | 1.337243 |
| N8 | C21 | 1.313382 |
| N9 | C21 | 1.344423 |
| N9 | C20 | 1.310329 |
| C10 | C12 | 1.547642 |
| C10 | C11 | 1.542488 |
| C10 | C13 | 1.532821 |
| C11 | C14 | 1.411274 |
| C11 | C15 | 1.395101 |
| C12 | H29 | 1.091770 |
| C12 | H28 | 1.085044 |
| C13 | H32 | 1.090316 |
| C13 | H30 | 1.088495 |
| C13 | H31 | 1.084460 |
| C14 | C19 | 1.510319 |
| C14 | C16 | 1.391270 |
| C15 | C17 | 1.383098 |
| C15 | H33 | 1.077716 |
| C16 | C18 | 1.384038 |
| C16 | H34 | 1.079931 |
| C17 | C18 | 1.381403 |
| C17 | H36 | 1.082033 |
| C20 | H37 | 1.079302 |
| C21 | H38 | 1.078606 |
| C22 | C24 | 1.388855 |
| C22 | C23 | 1.385480 |
| C23 | C25 | 1.385857 |
| C23 | H39 | 1.081779 |
| C24 | C26 | 1.384421 |
| C24 | H40 | 1.082369 |
| C25 | C27 | 1.385035 |
| C25 | H41 | 1.080962 |
| C26 | C27 | 1.386577 |
| C26 | H42 | 1.080999 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52149384 | Eh |
| Nuclear Repulsion | 2575.41528067 | Eh |
| Electronic Energy | -4344.93677451 | Eh |
| One Electron Energy | -7547.01473043 | Eh |
| Two Electron Energy | 3202.07795592 | Eh |
| Potential Energy | -3533.31445371 | Eh |
| Kinetic Energy | 1763.79295987 | Eh |
| Virial Ratio | 2.00324785 | |
| Dispersion correction | -0.022042985 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.49383 | -9.00836 | -0.51453 |
| y | 16.10784 | -16.30742 | -0.19958 |
| z | 5.25442 | -5.50201 | -0.24760 |
| μ [Debye] | 1.53748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52149384 | Eh |
| Final Single Point Energy | -1769.54353683 | |
| Nuclear Repulsion | 2575.41528067 | Eh |
| Dispersion correction | -0.022042985 | Eh |
Report data
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