GENERAL INFO
| Title: | mefentrifluconazole_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207920 |
| 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 | 1.731941 |
| F2 | C19 | 1.343733 |
| F3 | C19 | 1.336784 |
| F4 | C19 | 1.335299 |
| O5 | C10 | 1.403227 |
| O5 | H35 | 0.963366 |
| O6 | C22 | 1.366889 |
| O6 | C18 | 1.360890 |
| N7 | C12 | 1.441727 |
| N7 | N8 | 1.335765 |
| N7 | C20 | 1.334937 |
| N8 | C21 | 1.308344 |
| N9 | C21 | 1.347392 |
| N9 | C20 | 1.311797 |
| C10 | C12 | 1.539189 |
| C10 | C11 | 1.536538 |
| C10 | C13 | 1.531595 |
| C11 | C14 | 1.406505 |
| C11 | C15 | 1.395775 |
| C12 | H29 | 1.089187 |
| C12 | H28 | 1.088281 |
| C13 | H32 | 1.091696 |
| C13 | H31 | 1.090067 |
| C13 | H30 | 1.087382 |
| C14 | C19 | 1.513558 |
| C14 | C16 | 1.395556 |
| C15 | C17 | 1.379816 |
| C15 | H33 | 1.080178 |
| C16 | C18 | 1.384045 |
| C16 | H34 | 1.080276 |
| C17 | C18 | 1.382594 |
| C17 | H36 | 1.082357 |
| C20 | H37 | 1.078276 |
| C21 | H38 | 1.079198 |
| C22 | C23 | 1.388898 |
| C22 | C24 | 1.387189 |
| C23 | C25 | 1.385932 |
| C23 | H39 | 1.082524 |
| C24 | C26 | 1.385454 |
| C24 | H40 | 1.082421 |
| C25 | C27 | 1.386139 |
| C25 | H41 | 1.081512 |
| C26 | C27 | 1.385772 |
| C26 | H42 | 1.081546 |
Solvation input
| CPCM Dielectric | -0.03013450Eh |
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 | -1769.54660919 | Eh |
| Nuclear Repulsion | 2597.74812340 | Eh |
| Electronic Energy | -4367.29473259 | Eh |
| One Electron Energy | -7591.95744413 | Eh |
| Two Electron Energy | 3224.66271154 | Eh |
| Potential Energy | -3533.33351428 | Eh |
| Kinetic Energy | 1763.78690509 | Eh |
| Virial Ratio | 2.00326553 | |
| Dispersion correction | -0.021946788 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.71040 | -15.66232 | -0.95192 |
| y | 19.50954 | -19.74237 | -0.23283 |
| z | -16.40636 | 14.64965 | -1.75671 |
| μ [Debye] | 5.11299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54660919 | Eh |
| Final Single Point Energy | -1769.56855598 | |
| CPCM Dielectric | -0.0301345 | Eh |
| Nuclear Repulsion | 2597.7481234 | Eh |
| Dispersion correction | -0.021946788 | Eh |
Report data
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