GENERAL INFO
| Title: | mefentrifluconazole_CONF194_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436336 |
| 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 | 1.732145 |
| F2 | C19 | 1.333279 |
| F3 | C19 | 1.343234 |
| F4 | C19 | 1.338810 |
| O5 | H35 | 0.963176 |
| O5 | C10 | 1.403340 |
| O6 | C18 | 1.367480 |
| O6 | C22 | 1.371815 |
| N7 | N8 | 1.335069 |
| N7 | C12 | 1.442860 |
| N7 | C20 | 1.334234 |
| N8 | C21 | 1.306696 |
| N9 | C20 | 1.310068 |
| N9 | C21 | 1.345932 |
| C10 | C13 | 1.530139 |
| C10 | C11 | 1.536700 |
| C10 | C12 | 1.539565 |
| C11 | C14 | 1.406657 |
| C11 | C15 | 1.396545 |
| C12 | H28 | 1.089103 |
| C12 | H29 | 1.088721 |
| C13 | H30 | 1.090791 |
| C13 | H31 | 1.091402 |
| C13 | H32 | 1.087317 |
| C14 | C19 | 1.512708 |
| C14 | C16 | 1.394637 |
| C15 | H33 | 1.080973 |
| C15 | C17 | 1.380356 |
| C16 | H34 | 1.080047 |
| C16 | C18 | 1.382737 |
| C17 | H36 | 1.081793 |
| C17 | C18 | 1.380926 |
| C20 | H37 | 1.079008 |
| C21 | H38 | 1.078742 |
| C22 | C23 | 1.386421 |
| C22 | C24 | 1.388901 |
| C23 | C25 | 1.385942 |
| C23 | H39 | 1.081948 |
| C24 | H40 | 1.082237 |
| C24 | C26 | 1.385561 |
| C25 | C27 | 1.385495 |
| C25 | H41 | 1.081086 |
| C26 | H42 | 1.081077 |
| C26 | C27 | 1.386079 |
Solvation input
| CPCM Dielectric | -0.04236060Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53432513 | Eh |
| Nuclear Repulsion | 2728.45446027 | Eh |
| Electronic Energy | -4497.98878540 | Eh |
| One Electron Energy | -7854.48258195 | Eh |
| Two Electron Energy | 3356.49379656 | Eh |
| Potential Energy | -3533.34975879 | Eh |
| Kinetic Energy | 1763.81543365 | Eh |
| Virial Ratio | 2.00324234 | |
| Dispersion correction | -0.024354925 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.55700 | -14.54787 | 1.00913 |
| y | 12.98671 | -13.05310 | -0.06639 |
| z | -20.90796 | 17.22425 | -3.68371 |
| μ [Debye] | 9.70970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53432513 | Eh |
| Final Single Point Energy | -1769.55868006 | |
| CPCM Dielectric | -0.0423606 | Eh |
| Nuclear Repulsion | 2728.45446027 | Eh |
| Dispersion correction | -0.024354925 | Eh |
Report data
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