GENERAL INFO
| Title: | difenoconazole_RR_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210189 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733233 |
| Cl2 | C27 | 1.732259 |
| O3 | C10 | 1.429896 |
| O3 | C9 | 1.401256 |
| O4 | C12 | 1.412550 |
| O4 | C9 | 1.391186 |
| O5 | C22 | 1.368188 |
| O5 | C19 | 1.360672 |
| N6 | C11 | 1.438183 |
| N6 | C20 | 1.335849 |
| N6 | N7 | 1.334404 |
| N7 | C21 | 1.307147 |
| N8 | C21 | 1.348286 |
| N8 | C20 | 1.310764 |
| C9 | C11 | 1.531815 |
| C9 | C13 | 1.528218 |
| C10 | C12 | 1.524870 |
| C10 | C14 | 1.509506 |
| C10 | H28 | 1.094884 |
| C11 | H29 | 1.089731 |
| C11 | H30 | 1.087522 |
| C12 | H32 | 1.097783 |
| C12 | H31 | 1.089245 |
| C13 | C15 | 1.394686 |
| C13 | C16 | 1.392089 |
| C14 | H33 | 1.091319 |
| C14 | H34 | 1.091066 |
| C14 | H35 | 1.090310 |
| C15 | C17 | 1.385254 |
| C16 | C18 | 1.384244 |
| C16 | H36 | 1.080619 |
| C17 | C19 | 1.386142 |
| C17 | H37 | 1.082047 |
| C18 | C19 | 1.387037 |
| C18 | H38 | 1.081929 |
| C20 | H39 | 1.078353 |
| C21 | H40 | 1.079155 |
| C22 | C23 | 1.388797 |
| C22 | C24 | 1.386153 |
| C23 | C25 | 1.385292 |
| C23 | H41 | 1.082591 |
| C24 | C26 | 1.386295 |
| C24 | H42 | 1.082283 |
| C25 | C27 | 1.386529 |
| C25 | H43 | 1.081413 |
| C26 | C27 | 1.385373 |
| C26 | H44 | 1.081403 |
Solvation input
| CPCM Dielectric | -0.03076578Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69947124 | Eh |
| Nuclear Repulsion | 2697.03582735 | Eh |
| Electronic Energy | -4741.73529859 | Eh |
| One Electron Energy | -8164.45662069 | Eh |
| Two Electron Energy | 3422.72132209 | Eh |
| Potential Energy | -4083.40429862 | Eh |
| Kinetic Energy | 2038.70482737 | Eh |
| Virial Ratio | 2.00294042 | |
| Dispersion correction | -0.024248418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.83951 | -22.99048 | -1.15097 |
| y | -7.69098 | 5.98725 | -1.70373 |
| z | 10.48106 | -9.82117 | 0.65989 |
| μ [Debye] | 5.48869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69947124 | Eh |
| Final Single Point Energy | -2044.72371966 | |
| CPCM Dielectric | -0.03076578 | Eh |
| Nuclear Repulsion | 2697.03582735 | Eh |
| Dispersion correction | -0.024248418 | Eh |
Report data
This HTML file
