GENERAL INFO
| Title: | mefentrifluconazole_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436358 |
| 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 | 1.732238 |
| F2 | C19 | 1.334500 |
| F3 | C19 | 1.336703 |
| F4 | C19 | 1.343812 |
| O5 | H35 | 0.964193 |
| O5 | C10 | 1.404631 |
| O6 | C18 | 1.360257 |
| O6 | C22 | 1.366637 |
| N7 | C12 | 1.440718 |
| N7 | N8 | 1.335137 |
| N7 | C20 | 1.335363 |
| N8 | C21 | 1.309418 |
| N9 | C21 | 1.346750 |
| N9 | C20 | 1.310963 |
| C10 | C11 | 1.526888 |
| C10 | C12 | 1.553588 |
| C10 | C13 | 1.530493 |
| C11 | C14 | 1.409724 |
| C11 | C15 | 1.393665 |
| C12 | H29 | 1.091502 |
| C12 | H28 | 1.087466 |
| C13 | H30 | 1.090587 |
| C13 | H32 | 1.092745 |
| C13 | H31 | 1.087497 |
| C14 | C19 | 1.514088 |
| C14 | C16 | 1.391721 |
| C15 | H33 | 1.079553 |
| C15 | C17 | 1.382689 |
| C16 | C18 | 1.384771 |
| C16 | H34 | 1.080404 |
| C17 | C18 | 1.381881 |
| C17 | H36 | 1.081722 |
| C20 | H37 | 1.078857 |
| C21 | H38 | 1.079041 |
| C22 | C23 | 1.388927 |
| C22 | C24 | 1.386720 |
| C23 | C25 | 1.385746 |
| C23 | H39 | 1.082419 |
| C24 | C26 | 1.385708 |
| C24 | H40 | 1.082227 |
| C25 | H41 | 1.081402 |
| C25 | C27 | 1.386169 |
| C26 | H42 | 1.081351 |
| C26 | C27 | 1.385406 |
Solvation input
| CPCM Dielectric | -0.03122541Eh |
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 | -1769.54409701 | Eh |
| Nuclear Repulsion | 2650.84710359 | Eh |
| Electronic Energy | -4420.39120060 | Eh |
| One Electron Energy | -7698.74040771 | Eh |
| Two Electron Energy | 3278.34920711 | Eh |
| Potential Energy | -3533.33829204 | Eh |
| Kinetic Energy | 1763.79419503 | Eh |
| Virial Ratio | 2.00325996 | |
| Dispersion correction | -0.023326529 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.78886 | -5.96047 | 0.82839 |
| y | 19.56880 | -18.97395 | 0.59485 |
| z | -5.26184 | 4.46715 | -0.79469 |
| μ [Debye] | 3.28631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54409701 | Eh |
| Final Single Point Energy | -1769.56742354 | |
| CPCM Dielectric | -0.03122541 | Eh |
| Nuclear Repulsion | 2650.84710359 | Eh |
| Dispersion correction | -0.023326529 | Eh |
Report data
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