GENERAL INFO
| Title: | mefentrifluconazole_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436360 |
| 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 | 1.731918 |
| F2 | C19 | 1.343916 |
| F3 | C19 | 1.334162 |
| F4 | C19 | 1.337959 |
| O5 | H35 | 0.971290 |
| O5 | C10 | 1.402375 |
| O6 | C22 | 1.368816 |
| O6 | C18 | 1.360755 |
| N7 | C12 | 1.444889 |
| N7 | N8 | 1.335788 |
| N7 | C20 | 1.332117 |
| N8 | C21 | 1.309955 |
| N9 | C21 | 1.344051 |
| N9 | C20 | 1.313368 |
| C10 | C12 | 1.547354 |
| C10 | C11 | 1.536088 |
| C10 | C13 | 1.525559 |
| C11 | C14 | 1.404654 |
| C11 | C15 | 1.396484 |
| C12 | H29 | 1.087250 |
| C12 | H28 | 1.091400 |
| C13 | H32 | 1.089600 |
| C13 | H31 | 1.091823 |
| C13 | H30 | 1.089851 |
| C14 | C19 | 1.513463 |
| C14 | C16 | 1.396080 |
| C15 | C17 | 1.379039 |
| C15 | H33 | 1.081188 |
| C16 | C18 | 1.383271 |
| C16 | H34 | 1.079957 |
| C17 | C18 | 1.383546 |
| C17 | H36 | 1.082311 |
| C20 | H37 | 1.078647 |
| C21 | H38 | 1.078677 |
| C22 | C24 | 1.385450 |
| C22 | C23 | 1.388660 |
| C23 | H39 | 1.082571 |
| C23 | C25 | 1.385135 |
| C24 | H40 | 1.082179 |
| C24 | C26 | 1.386537 |
| C25 | H41 | 1.081286 |
| C25 | C27 | 1.386627 |
| C26 | H42 | 1.081283 |
| C26 | C27 | 1.385103 |
Solvation input
| CPCM Dielectric | -0.03196348Eh |
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 | -1769.54802765 | Eh |
| Nuclear Repulsion | 2677.56549164 | Eh |
| Electronic Energy | -4447.11351929 | Eh |
| One Electron Energy | -7752.54258637 | Eh |
| Two Electron Energy | 3305.42906708 | Eh |
| Potential Energy | -3533.34798506 | Eh |
| Kinetic Energy | 1763.79995741 | Eh |
| Virial Ratio | 2.00325891 | |
| Dispersion correction | -0.023141337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.74908 | -14.44736 | 0.30171 |
| y | 21.17248 | -19.66664 | 1.50584 |
| z | -14.54937 | 12.25787 | -2.29150 |
| μ [Debye] | 7.01166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54802765 | Eh |
| Final Single Point Energy | -1769.57116898 | |
| CPCM Dielectric | -0.03196348 | Eh |
| Nuclear Repulsion | 2677.56549164 | Eh |
| Dispersion correction | -0.023141337 | Eh |
Report data
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