GENERAL INFO
| Title: | difenoconazole_RR_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210102 |
| 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 | 1.733698 |
| Cl2 | C27 | 1.731953 |
| O3 | C10 | 1.428184 |
| O3 | C9 | 1.401609 |
| O4 | C12 | 1.420768 |
| O4 | C9 | 1.403286 |
| O5 | C22 | 1.370941 |
| O5 | C19 | 1.365736 |
| N6 | C11 | 1.441084 |
| N6 | N7 | 1.336092 |
| N6 | C20 | 1.334077 |
| N7 | C21 | 1.306139 |
| N8 | C21 | 1.346271 |
| N8 | C20 | 1.310511 |
| C9 | C11 | 1.539589 |
| C9 | C13 | 1.523024 |
| C10 | C12 | 1.517457 |
| C10 | C14 | 1.514788 |
| C10 | H28 | 1.090620 |
| C11 | H30 | 1.090251 |
| C11 | H29 | 1.086663 |
| C12 | H31 | 1.094367 |
| C12 | H32 | 1.089855 |
| C13 | C15 | 1.392124 |
| C13 | C16 | 1.391716 |
| C14 | H35 | 1.090841 |
| C14 | H34 | 1.090474 |
| C14 | H33 | 1.090024 |
| C15 | C17 | 1.385836 |
| C16 | C18 | 1.382730 |
| C16 | H36 | 1.079930 |
| C17 | C19 | 1.386869 |
| C17 | H37 | 1.081725 |
| C18 | C19 | 1.384717 |
| C18 | H38 | 1.081619 |
| C20 | H39 | 1.077647 |
| C21 | H40 | 1.078496 |
| C22 | C24 | 1.388569 |
| C22 | C23 | 1.386177 |
| C23 | C25 | 1.385668 |
| C23 | H41 | 1.081764 |
| C24 | C26 | 1.385578 |
| C24 | H42 | 1.081991 |
| C25 | C27 | 1.385149 |
| C25 | H43 | 1.080859 |
| C26 | C27 | 1.385808 |
| C26 | H44 | 1.080990 |
Solvation input
| CPCM Dielectric | -0.03465049Eh |
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 | -2044.68652002 | Eh |
| Nuclear Repulsion | 2769.79651756 | Eh |
| Electronic Energy | -4814.48303758 | Eh |
| One Electron Energy | -8311.01088357 | Eh |
| Two Electron Energy | 3496.52784599 | Eh |
| Potential Energy | -4083.40658697 | Eh |
| Kinetic Energy | 2038.72006695 | Eh |
| Virial Ratio | 2.00292657 | |
| Dispersion correction | -0.025729180 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.45190 | -25.54628 | 1.90562 |
| y | -2.17011 | 0.38156 | -1.78855 |
| z | 14.62457 | -13.91630 | 0.70827 |
| μ [Debye] | 6.88258 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68652002 | Eh |
| Final Single Point Energy | -2044.7122492 | |
| CPCM Dielectric | -0.03465049 | Eh |
| Nuclear Repulsion | 2769.79651756 | Eh |
| Dispersion correction | -0.025729180 | Eh |
Report data
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