GENERAL INFO
| Title: | difenoconazole_RR_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210169 |
| 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 | 1.731443 |
| Cl2 | C27 | 1.732040 |
| O3 | C10 | 1.431424 |
| O3 | C9 | 1.402926 |
| O4 | C12 | 1.413211 |
| O4 | C9 | 1.389385 |
| O5 | C22 | 1.368682 |
| O5 | C19 | 1.360023 |
| N6 | C11 | 1.438042 |
| N6 | C20 | 1.334926 |
| N6 | N7 | 1.333822 |
| N7 | C21 | 1.307741 |
| N8 | C21 | 1.346976 |
| N8 | C20 | 1.309719 |
| C9 | C11 | 1.531738 |
| C9 | C13 | 1.530153 |
| C10 | C12 | 1.531481 |
| C10 | C14 | 1.510633 |
| C10 | H28 | 1.093919 |
| C11 | H29 | 1.090516 |
| C11 | H30 | 1.088625 |
| C12 | H32 | 1.097227 |
| C12 | H31 | 1.089120 |
| C13 | C15 | 1.393597 |
| C13 | C16 | 1.393357 |
| C14 | H33 | 1.091594 |
| C14 | H34 | 1.091053 |
| C14 | H35 | 1.090384 |
| C15 | C17 | 1.386526 |
| C16 | C18 | 1.383300 |
| C16 | H36 | 1.081261 |
| C17 | C19 | 1.385519 |
| C17 | H37 | 1.082085 |
| C18 | C19 | 1.387595 |
| C18 | H38 | 1.081819 |
| C20 | H39 | 1.078289 |
| C21 | H40 | 1.078928 |
| C22 | C24 | 1.388511 |
| C22 | C23 | 1.385402 |
| C23 | C25 | 1.386404 |
| C23 | H41 | 1.082134 |
| C24 | C26 | 1.385344 |
| C24 | H42 | 1.082415 |
| C25 | C27 | 1.385018 |
| C25 | H43 | 1.081216 |
| C26 | C27 | 1.386382 |
| C26 | H44 | 1.081316 |
Solvation input
| CPCM Dielectric | -0.03040479Eh |
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 | -2044.69589376 | Eh |
| Nuclear Repulsion | 2766.01051707 | Eh |
| Electronic Energy | -4810.70641083 | Eh |
| One Electron Energy | -8303.27513279 | Eh |
| Two Electron Energy | 3492.56872195 | Eh |
| Potential Energy | -4083.40849033 | Eh |
| Kinetic Energy | 2038.71259657 | Eh |
| Virial Ratio | 2.00293484 | |
| Dispersion correction | -0.025655301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.91335 | -18.39312 | 0.52023 |
| y | -8.71524 | 6.45813 | -2.25712 |
| z | 8.89075 | -7.79140 | 1.09936 |
| μ [Debye] | 6.51703 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69589376 | Eh |
| Final Single Point Energy | -2044.72154906 | |
| CPCM Dielectric | -0.03040479 | Eh |
| Nuclear Repulsion | 2766.01051707 | Eh |
| Dispersion correction | -0.025655301 | Eh |
Report data
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