GENERAL INFO
| Title: | difenoconazole_RS_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438307 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733668 |
| Cl2 | C27 | 1.733125 |
| O3 | C9 | 1.398067 |
| O3 | C10 | 1.426760 |
| O4 | C9 | 1.400097 |
| O4 | C12 | 1.416337 |
| O5 | C22 | 1.366167 |
| O5 | C19 | 1.366464 |
| N6 | C20 | 1.336483 |
| N6 | C11 | 1.440486 |
| N6 | N7 | 1.335682 |
| N7 | C21 | 1.307507 |
| N8 | C20 | 1.310695 |
| N8 | C21 | 1.348420 |
| C9 | C13 | 1.521476 |
| C9 | C11 | 1.542104 |
| C10 | C14 | 1.507557 |
| C10 | H28 | 1.096701 |
| C10 | C12 | 1.516945 |
| C11 | H30 | 1.090834 |
| C11 | H29 | 1.087336 |
| C12 | H32 | 1.090082 |
| C12 | H31 | 1.097017 |
| C13 | C16 | 1.390177 |
| C13 | C15 | 1.394206 |
| C14 | H33 | 1.090674 |
| C14 | H35 | 1.090031 |
| C14 | H34 | 1.091113 |
| C15 | C17 | 1.383508 |
| C16 | H36 | 1.080501 |
| C16 | C18 | 1.385074 |
| C17 | H37 | 1.082376 |
| C17 | C19 | 1.386717 |
| C18 | H38 | 1.082036 |
| C18 | C19 | 1.382051 |
| C20 | H39 | 1.078357 |
| C21 | H40 | 1.079091 |
| C22 | C24 | 1.388340 |
| C22 | C23 | 1.389737 |
| C23 | H41 | 1.082719 |
| C23 | C25 | 1.386272 |
| C24 | C26 | 1.384965 |
| C24 | H42 | 1.082422 |
| C25 | H43 | 1.081499 |
| C25 | C27 | 1.385124 |
| C26 | H44 | 1.081514 |
| C26 | C27 | 1.386221 |
Solvation input
| CPCM Dielectric | -0.02807520Eh |
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 | -2044.69653371 | Eh |
| Nuclear Repulsion | 2778.99695126 | Eh |
| Electronic Energy | -4823.69348497 | Eh |
| One Electron Energy | -8329.18742183 | Eh |
| Two Electron Energy | 3505.49393686 | Eh |
| Potential Energy | -4083.39461616 | Eh |
| Kinetic Energy | 2038.69808245 | Eh |
| Virial Ratio | 2.00294230 | |
| Dispersion correction | -0.025537103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.03312 | -32.32942 | 2.70369 |
| y | -2.09331 | 3.14539 | 1.05208 |
| z | -9.96486 | 9.53107 | -0.43379 |
| μ [Debye] | 7.45618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69653371 | Eh |
| Final Single Point Energy | -2044.72207081 | |
| CPCM Dielectric | -0.0280752 | Eh |
| Nuclear Repulsion | 2778.99695126 | Eh |
| Dispersion correction | -0.025537103 | Eh |
Report data
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