GENERAL INFO
| Title: | mefentrifluconazole_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436357 |
| 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 | 1.731862 |
| F2 | C19 | 1.344387 |
| F3 | C19 | 1.334069 |
| F4 | C19 | 1.337948 |
| O5 | C10 | 1.402825 |
| O5 | H35 | 0.971164 |
| O6 | C22 | 1.367447 |
| O6 | C18 | 1.361232 |
| N7 | C20 | 1.332182 |
| N7 | C12 | 1.444711 |
| N7 | N8 | 1.335831 |
| N8 | C21 | 1.310343 |
| N9 | C20 | 1.313323 |
| N9 | C21 | 1.344271 |
| C10 | C12 | 1.546849 |
| C10 | C13 | 1.525900 |
| C10 | C11 | 1.535514 |
| C11 | C14 | 1.407444 |
| C11 | C15 | 1.394232 |
| C12 | H28 | 1.091471 |
| C12 | H29 | 1.087367 |
| C13 | H30 | 1.088846 |
| C13 | H31 | 1.089738 |
| C13 | H32 | 1.091942 |
| C14 | C19 | 1.513230 |
| C14 | C16 | 1.392127 |
| C15 | C17 | 1.383070 |
| C15 | H33 | 1.080957 |
| C16 | H34 | 1.080517 |
| C16 | C18 | 1.384097 |
| C17 | C18 | 1.382871 |
| C17 | H36 | 1.082166 |
| C20 | H37 | 1.078778 |
| C21 | H38 | 1.078784 |
| C22 | C23 | 1.388574 |
| C22 | C24 | 1.386719 |
| C23 | H39 | 1.082657 |
| C23 | C25 | 1.385766 |
| C24 | H40 | 1.082379 |
| C24 | C26 | 1.385837 |
| C25 | C27 | 1.386414 |
| C25 | H41 | 1.081451 |
| C26 | C27 | 1.385621 |
| C26 | H42 | 1.081541 |
Solvation input
| CPCM Dielectric | -0.03236059Eh |
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 | -1769.54853139 | Eh |
| Nuclear Repulsion | 2645.45137238 | Eh |
| Electronic Energy | -4414.99990378 | Eh |
| One Electron Energy | -7687.99379687 | Eh |
| Two Electron Energy | 3272.99389309 | Eh |
| Potential Energy | -3533.33539623 | Eh |
| Kinetic Energy | 1763.78686484 | Eh |
| Virial Ratio | 2.00326665 | |
| Dispersion correction | -0.022793956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.64732 | -6.59662 | -0.94930 |
| y | 19.11210 | -17.51532 | 1.59678 |
| z | -6.44937 | 4.87473 | -1.57464 |
| μ [Debye] | 6.18987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54853139 | Eh |
| Final Single Point Energy | -1769.57132535 | |
| CPCM Dielectric | -0.03236059 | Eh |
| Nuclear Repulsion | 2645.45137238 | Eh |
| Dispersion correction | -0.022793956 | Eh |
Report data
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