GENERAL INFO
| Title: | mefentrifluconazole_CONF151_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436380 |
| 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 | 1.732019 |
| F2 | C19 | 1.343678 |
| F3 | C19 | 1.334973 |
| F4 | C19 | 1.335867 |
| O5 | H35 | 0.962412 |
| O5 | C10 | 1.404495 |
| O6 | C22 | 1.367923 |
| O6 | C18 | 1.360216 |
| N7 | C12 | 1.442031 |
| N7 | C20 | 1.335522 |
| N7 | N8 | 1.335384 |
| N8 | C21 | 1.308725 |
| N9 | C20 | 1.311598 |
| N9 | C21 | 1.346896 |
| C10 | C12 | 1.547712 |
| C10 | C13 | 1.529879 |
| C10 | C11 | 1.530202 |
| C11 | C15 | 1.392793 |
| C11 | C14 | 1.409899 |
| C12 | H28 | 1.089064 |
| C12 | H29 | 1.087772 |
| C13 | H32 | 1.092120 |
| C13 | H31 | 1.087848 |
| C13 | H30 | 1.090314 |
| C14 | C16 | 1.391330 |
| C14 | C19 | 1.514446 |
| C15 | H33 | 1.079906 |
| C15 | C17 | 1.383610 |
| C16 | H34 | 1.080569 |
| C16 | C18 | 1.384937 |
| C17 | H36 | 1.081967 |
| C17 | C18 | 1.381947 |
| C20 | H37 | 1.078658 |
| C21 | H38 | 1.079107 |
| C22 | C23 | 1.388778 |
| C22 | C24 | 1.386066 |
| C23 | H39 | 1.082655 |
| C23 | C25 | 1.385510 |
| C24 | H40 | 1.082304 |
| C24 | C26 | 1.386147 |
| C25 | H41 | 1.081482 |
| C25 | C27 | 1.386539 |
| C26 | H42 | 1.081415 |
| C26 | C27 | 1.385363 |
Solvation input
| CPCM Dielectric | -0.03015399Eh |
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 | -1769.54535306 | Eh |
| Nuclear Repulsion | 2577.52826246 | Eh |
| Electronic Energy | -4347.07361552 | Eh |
| One Electron Energy | -7551.53111965 | Eh |
| Two Electron Energy | 3204.45750413 | Eh |
| Potential Energy | -3533.34156144 | Eh |
| Kinetic Energy | 1763.79620838 | Eh |
| Virial Ratio | 2.00325953 | |
| Dispersion correction | -0.021868677 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.80567 | -7.19972 | -1.39405 |
| y | 18.83866 | -18.65833 | 0.18033 |
| z | -8.56688 | 7.67171 | -0.89517 |
| μ [Debye] | 4.23590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54535306 | Eh |
| Final Single Point Energy | -1769.56722174 | |
| CPCM Dielectric | -0.03015399 | Eh |
| Nuclear Repulsion | 2577.52826246 | Eh |
| Dispersion correction | -0.021868677 | Eh |
Report data
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