GENERAL INFO
| Title: | mefentrifluconazole_CONF165_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207901 |
| 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 | 1.732318 |
| F2 | C19 | 1.336105 |
| F3 | C19 | 1.335104 |
| F4 | C19 | 1.344383 |
| O5 | C10 | 1.403302 |
| O5 | H35 | 0.962323 |
| O6 | C22 | 1.365909 |
| O6 | C18 | 1.360800 |
| N7 | C12 | 1.440398 |
| N7 | N8 | 1.336028 |
| N7 | C20 | 1.334627 |
| N8 | C21 | 1.308536 |
| N9 | C21 | 1.347156 |
| N9 | C20 | 1.311234 |
| C10 | C12 | 1.555282 |
| C10 | C11 | 1.529728 |
| C10 | C13 | 1.528206 |
| C11 | C14 | 1.408401 |
| C11 | C15 | 1.394042 |
| C12 | H29 | 1.090145 |
| C12 | H28 | 1.087484 |
| C13 | H32 | 1.091852 |
| C13 | H31 | 1.089869 |
| C13 | H30 | 1.088716 |
| C14 | C19 | 1.514062 |
| C14 | C16 | 1.391994 |
| C15 | C17 | 1.383238 |
| C15 | H33 | 1.080110 |
| C16 | C18 | 1.384149 |
| C16 | H34 | 1.080554 |
| C17 | C18 | 1.382198 |
| C17 | H36 | 1.081962 |
| C20 | H37 | 1.078562 |
| C21 | H38 | 1.079225 |
| C22 | C24 | 1.388877 |
| C22 | C23 | 1.387164 |
| C23 | C25 | 1.385341 |
| C23 | H39 | 1.082395 |
| C24 | C26 | 1.386039 |
| C24 | H40 | 1.082538 |
| C25 | C27 | 1.385634 |
| C25 | H41 | 1.081492 |
| C26 | C27 | 1.386061 |
| C26 | H42 | 1.081447 |
Solvation input
| CPCM Dielectric | -0.03110387Eh |
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 | -1769.54475184 | Eh |
| Nuclear Repulsion | 2564.40758809 | Eh |
| Electronic Energy | -4333.95233993 | Eh |
| One Electron Energy | -7525.26315857 | Eh |
| Two Electron Energy | 3191.31081863 | Eh |
| Potential Energy | -3533.33874062 | Eh |
| Kinetic Energy | 1763.79398878 | Eh |
| Virial Ratio | 2.00326045 | |
| Dispersion correction | -0.021593680 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.67928 | -7.14078 | -1.46150 |
| y | 20.26809 | -19.99617 | 0.27193 |
| z | -1.24411 | 0.89553 | -0.34859 |
| μ [Debye] | 3.88108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54475184 | Eh |
| Final Single Point Energy | -1769.56634552 | |
| CPCM Dielectric | -0.03110387 | Eh |
| Nuclear Repulsion | 2564.40758809 | Eh |
| Dispersion correction | -0.021593680 | Eh |
Report data
This HTML file
