GENERAL INFO
| Title: | mefentrifluconazole_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207898 |
| 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 | 1.731957 |
| F2 | C19 | 1.343175 |
| F3 | C19 | 1.333622 |
| F4 | C19 | 1.338305 |
| O5 | C10 | 1.399528 |
| O5 | H35 | 0.964309 |
| O6 | C22 | 1.367532 |
| O6 | C18 | 1.360560 |
| N7 | C12 | 1.440672 |
| N7 | C20 | 1.335107 |
| N7 | N8 | 1.334778 |
| N8 | C21 | 1.307926 |
| N9 | C21 | 1.347086 |
| N9 | C20 | 1.311123 |
| C10 | C12 | 1.555443 |
| C10 | C11 | 1.535867 |
| C10 | C13 | 1.526056 |
| C11 | C14 | 1.407093 |
| C11 | C15 | 1.395804 |
| C12 | H29 | 1.090629 |
| C12 | H28 | 1.087656 |
| C13 | H32 | 1.091764 |
| C13 | H31 | 1.089870 |
| C13 | H30 | 1.088664 |
| C14 | C19 | 1.513473 |
| C14 | C16 | 1.394756 |
| C15 | C17 | 1.380278 |
| C15 | H33 | 1.080197 |
| C16 | C18 | 1.384205 |
| C16 | H34 | 1.080333 |
| C17 | C18 | 1.382120 |
| C17 | H36 | 1.082274 |
| C20 | H37 | 1.079030 |
| C21 | H38 | 1.079000 |
| C22 | C23 | 1.388955 |
| C22 | C24 | 1.386397 |
| C23 | C25 | 1.385646 |
| C23 | H39 | 1.082572 |
| C24 | C26 | 1.385840 |
| C24 | H40 | 1.082281 |
| C25 | C27 | 1.386389 |
| C25 | H41 | 1.081447 |
| C26 | C27 | 1.385462 |
| C26 | H42 | 1.081419 |
Solvation input
| CPCM Dielectric | -0.03389961Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.54437553 | Eh |
| Nuclear Repulsion | 2593.20960898 | Eh |
| Electronic Energy | -4362.75398451 | Eh |
| One Electron Energy | -7583.00020830 | Eh |
| Two Electron Energy | 3220.24622379 | Eh |
| Potential Energy | -3533.33252269 | Eh |
| Kinetic Energy | 1763.78814717 | Eh |
| Virial Ratio | 2.00326356 | |
| Dispersion correction | -0.021724473 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.29345 | -16.44968 | -1.15623 |
| y | 19.72892 | -18.98419 | 0.74473 |
| z | -16.04853 | 13.74123 | -2.30730 |
| μ [Debye] | 6.82752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54437553 | Eh |
| Final Single Point Energy | -1769.5661 | |
| CPCM Dielectric | -0.03389961 | Eh |
| Nuclear Repulsion | 2593.20960898 | Eh |
| Dispersion correction | -0.021724473 | Eh |
Report data
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