GENERAL INFO
| Title: | mefentrifluconazole_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207884 |
| 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 | 1.732378 |
| F2 | C19 | 1.343995 |
| F3 | C19 | 1.333840 |
| F4 | C19 | 1.337982 |
| O5 | C10 | 1.403194 |
| O5 | H35 | 0.970977 |
| O6 | C22 | 1.366831 |
| O6 | C18 | 1.363081 |
| N7 | C12 | 1.444830 |
| N7 | N8 | 1.335617 |
| N7 | C20 | 1.332004 |
| N8 | C21 | 1.310077 |
| N9 | C21 | 1.344102 |
| N9 | C20 | 1.313374 |
| C10 | C12 | 1.546830 |
| C10 | C11 | 1.535385 |
| C10 | C13 | 1.525645 |
| C11 | C14 | 1.406860 |
| C11 | C15 | 1.394700 |
| C12 | H28 | 1.091365 |
| C12 | H29 | 1.087196 |
| C13 | H32 | 1.091766 |
| C13 | H31 | 1.089735 |
| C13 | H30 | 1.088805 |
| C14 | C19 | 1.513350 |
| C14 | C16 | 1.393889 |
| C15 | C17 | 1.381061 |
| C15 | H33 | 1.080992 |
| C16 | C18 | 1.384012 |
| C16 | H34 | 1.080578 |
| C17 | C18 | 1.381223 |
| C17 | H36 | 1.082253 |
| C20 | H37 | 1.078828 |
| C21 | H38 | 1.078741 |
| C22 | C24 | 1.389411 |
| C22 | C23 | 1.386898 |
| C23 | C25 | 1.385832 |
| C23 | H39 | 1.082430 |
| C24 | C26 | 1.385672 |
| C24 | H40 | 1.082641 |
| C25 | C27 | 1.385714 |
| C25 | H41 | 1.081565 |
| C26 | C27 | 1.386188 |
| C26 | H42 | 1.081536 |
Solvation input
| CPCM Dielectric | -0.03183657Eh |
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 | -1769.54835972 | Eh |
| Nuclear Repulsion | 2689.58473273 | Eh |
| Electronic Energy | -4459.13309244 | Eh |
| One Electron Energy | -7776.43455720 | Eh |
| Two Electron Energy | 3317.30146476 | Eh |
| Potential Energy | -3533.34483212 | Eh |
| Kinetic Energy | 1763.79647241 | Eh |
| Virial Ratio | 2.00326108 | |
| Dispersion correction | -0.023224333 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.10267 | -14.40415 | 0.69852 |
| y | 19.27813 | -17.83195 | 1.44618 |
| z | -15.60696 | 13.27870 | -2.32826 |
| μ [Debye] | 7.18937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54835972 | Eh |
| Final Single Point Energy | -1769.57158405 | |
| CPCM Dielectric | -0.03183657 | Eh |
| Nuclear Repulsion | 2689.58473273 | Eh |
| Dispersion correction | -0.023224333 | Eh |
Report data
This HTML file
