GENERAL INFO
| Title: | difenoconazole_RR_CONF117_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466404 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734144 |
| Cl2 | C27 | 1.732177 |
| O3 | C9 | 1.400992 |
| O3 | C10 | 1.432144 |
| O4 | C9 | 1.398680 |
| O4 | C12 | 1.422278 |
| O5 | C22 | 1.373613 |
| O5 | C19 | 1.360768 |
| N6 | N7 | 1.346253 |
| N6 | C11 | 1.447451 |
| N6 | C20 | 1.313825 |
| N7 | C21 | 1.293590 |
| N8 | H45 | 1.014253 |
| N8 | C21 | 1.355711 |
| N8 | C20 | 1.325297 |
| C9 | C11 | 1.544464 |
| C9 | C13 | 1.519931 |
| C10 | H28 | 1.090778 |
| C10 | C14 | 1.513540 |
| C10 | C12 | 1.517841 |
| C11 | H29 | 1.086373 |
| C11 | H30 | 1.089686 |
| C12 | H31 | 1.094563 |
| C12 | H32 | 1.089438 |
| C13 | C15 | 1.394752 |
| C13 | C16 | 1.390746 |
| C14 | H35 | 1.091121 |
| C14 | H34 | 1.090432 |
| C14 | H33 | 1.090188 |
| C15 | C17 | 1.382942 |
| C16 | C18 | 1.385136 |
| C16 | H36 | 1.079985 |
| C17 | H37 | 1.082088 |
| C17 | C19 | 1.388205 |
| C18 | C19 | 1.386603 |
| C18 | H38 | 1.081226 |
| C20 | H39 | 1.077514 |
| C21 | H40 | 1.076978 |
| C22 | C23 | 1.388084 |
| C22 | C24 | 1.385207 |
| C23 | H41 | 1.082624 |
| C23 | C25 | 1.385532 |
| C24 | H42 | 1.082182 |
| C24 | C26 | 1.386481 |
| C25 | C27 | 1.386723 |
| C25 | H43 | 1.081294 |
| C26 | C27 | 1.385217 |
| C26 | H44 | 1.081354 |
Solvation input
| CPCM Dielectric | -0.12479389Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14194976 | Eh |
| Nuclear Repulsion | 2780.74582617 | Eh |
| Electronic Energy | -4825.88777593 | Eh |
| One Electron Energy | -8309.23498871 | Eh |
| Two Electron Energy | 3483.34721278 | Eh |
| Potential Energy | -4084.15575609 | Eh |
| Kinetic Energy | 2039.01380632 | Eh |
| Virial Ratio | 2.00300544 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.89232 | 17.72059 | -7.17173 |
| y | -9.49396 | 12.78649 | 3.29253 |
| z | -12.19135 | 8.57569 | -3.61566 |
| μ [Debye] | 22.06355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14194976 | Eh |
| Dispersion correction | -0.0255801 | Eh |
| Final Single Point Energy | -2045.16752986 | Eh |
| CPCM Dielectric | -0.12479389 | Eh |
| Nuclear Repulsion | 2780.74582617 | Eh |
Report data
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