GENERAL INFO
| Title: | difenoconazole_RS_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209811 |
| 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 | 1.732697 |
| Cl2 | C27 | 1.732262 |
| O3 | C10 | 1.431071 |
| O3 | C9 | 1.401927 |
| O4 | C12 | 1.419374 |
| O4 | C9 | 1.398189 |
| O5 | C22 | 1.370943 |
| O5 | C19 | 1.364560 |
| N6 | C11 | 1.441141 |
| N6 | N7 | 1.336354 |
| N6 | C20 | 1.334372 |
| N7 | C21 | 1.306280 |
| N8 | C21 | 1.346562 |
| N8 | C20 | 1.310351 |
| C9 | C11 | 1.534874 |
| C9 | C13 | 1.526123 |
| C10 | C12 | 1.522517 |
| C10 | C14 | 1.513304 |
| C10 | H28 | 1.092018 |
| C11 | H29 | 1.090224 |
| C11 | H30 | 1.087135 |
| C12 | H32 | 1.094967 |
| C12 | H31 | 1.088896 |
| C13 | C15 | 1.392174 |
| C13 | C16 | 1.392110 |
| C14 | H34 | 1.091637 |
| C14 | H33 | 1.090304 |
| C14 | H35 | 1.090197 |
| C15 | C17 | 1.384464 |
| C16 | C18 | 1.384137 |
| C16 | H36 | 1.080986 |
| C17 | C19 | 1.386113 |
| C17 | H37 | 1.081843 |
| C18 | C19 | 1.386359 |
| C18 | H38 | 1.081598 |
| C20 | H39 | 1.077985 |
| C21 | H40 | 1.078643 |
| C22 | C23 | 1.388594 |
| C22 | C24 | 1.386549 |
| C23 | C25 | 1.385930 |
| C23 | H41 | 1.082215 |
| C24 | C26 | 1.385746 |
| C24 | H42 | 1.082002 |
| C25 | C27 | 1.386304 |
| C25 | H43 | 1.081129 |
| C26 | C27 | 1.385404 |
| C26 | H44 | 1.081193 |
Solvation input
| CPCM Dielectric | -0.03373498Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68707465 | Eh |
| Nuclear Repulsion | 2757.59583428 | Eh |
| Electronic Energy | -4802.28290893 | Eh |
| One Electron Energy | -8286.36610811 | Eh |
| Two Electron Energy | 3484.08319918 | Eh |
| Potential Energy | -4083.39344210 | Eh |
| Kinetic Energy | 2038.70636745 | Eh |
| Virial Ratio | 2.00293358 | |
| Dispersion correction | -0.025359289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.09147 | -24.83726 | 1.25421 |
| y | 0.64613 | 0.85267 | 1.49880 |
| z | 11.34576 | -9.79763 | 1.54814 |
| μ [Debye] | 6.33727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68707465 | Eh |
| Final Single Point Energy | -2044.71243394 | |
| CPCM Dielectric | -0.03373498 | Eh |
| Nuclear Repulsion | 2757.59583428 | Eh |
| Dispersion correction | -0.025359289 | Eh |
Report data
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