GENERAL INFO
| Title: | difenoconazole_RR_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210080 |
| 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 | 1.735392 |
| Cl2 | C27 | 1.732209 |
| O3 | C10 | 1.426049 |
| O3 | C9 | 1.398854 |
| O4 | C12 | 1.420850 |
| O4 | C9 | 1.403912 |
| O5 | C22 | 1.371353 |
| O5 | C19 | 1.364099 |
| N6 | C11 | 1.439251 |
| N6 | N7 | 1.335616 |
| N6 | C20 | 1.333442 |
| N7 | C21 | 1.307131 |
| N8 | C21 | 1.345701 |
| N8 | C20 | 1.309106 |
| C9 | C11 | 1.541903 |
| C9 | C13 | 1.527279 |
| C10 | C12 | 1.519189 |
| C10 | C14 | 1.515615 |
| C10 | H28 | 1.090802 |
| C11 | H29 | 1.089463 |
| C11 | H30 | 1.087745 |
| C12 | H31 | 1.093986 |
| C12 | H32 | 1.090588 |
| C13 | C16 | 1.392722 |
| C13 | C15 | 1.392195 |
| C14 | H35 | 1.090535 |
| C14 | H33 | 1.090529 |
| C14 | H34 | 1.089840 |
| C15 | C17 | 1.386723 |
| C16 | C18 | 1.382114 |
| C16 | H36 | 1.079404 |
| C17 | C19 | 1.386560 |
| C17 | H37 | 1.081729 |
| C18 | C19 | 1.385752 |
| C18 | H38 | 1.081802 |
| C20 | H39 | 1.078819 |
| C21 | H40 | 1.078663 |
| C22 | C24 | 1.388624 |
| C22 | C23 | 1.386297 |
| C23 | C25 | 1.385848 |
| C23 | H41 | 1.081817 |
| C24 | C26 | 1.385842 |
| C24 | H42 | 1.082106 |
| C25 | C27 | 1.385296 |
| C25 | H43 | 1.081066 |
| C26 | C27 | 1.386140 |
| C26 | H44 | 1.081071 |
Solvation input
| CPCM Dielectric | -0.03494062Eh |
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 | -2044.68565049 | Eh |
| Nuclear Repulsion | 2789.20359734 | Eh |
| Electronic Energy | -4833.88924783 | Eh |
| One Electron Energy | -8349.55898655 | Eh |
| Two Electron Energy | 3515.66973871 | Eh |
| Potential Energy | -4083.40046473 | Eh |
| Kinetic Energy | 2038.71481424 | Eh |
| Virial Ratio | 2.00292873 | |
| Dispersion correction | -0.026342600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.09458 | -25.00565 | 1.08893 |
| y | -5.17028 | 3.30232 | -1.86796 |
| z | -9.11908 | 9.32012 | 0.20103 |
| μ [Debye] | 5.51954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68565049 | Eh |
| Final Single Point Energy | -2044.71199309 | |
| CPCM Dielectric | -0.03494062 | Eh |
| Nuclear Repulsion | 2789.20359734 | Eh |
| Dispersion correction | -0.026342600 | Eh |
Report data
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