GENERAL INFO
| Title: | difenoconazole_RR_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210137 |
| 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 | 1.732928 |
| Cl2 | C27 | 1.732277 |
| O3 | C10 | 1.424908 |
| O3 | C9 | 1.392529 |
| O4 | C12 | 1.415776 |
| O4 | C9 | 1.393339 |
| O5 | C22 | 1.368364 |
| O5 | C19 | 1.361044 |
| N6 | C11 | 1.437894 |
| N6 | C20 | 1.334863 |
| N6 | N7 | 1.333957 |
| N7 | C21 | 1.307042 |
| N8 | C21 | 1.347801 |
| N8 | C20 | 1.310439 |
| C9 | C11 | 1.529520 |
| C9 | C13 | 1.528706 |
| C10 | C12 | 1.535578 |
| C10 | C14 | 1.511799 |
| C10 | H28 | 1.092526 |
| C11 | H29 | 1.088879 |
| C11 | H30 | 1.088345 |
| C12 | H32 | 1.096199 |
| C12 | H31 | 1.089461 |
| C13 | C15 | 1.393501 |
| C13 | C16 | 1.392315 |
| C14 | H35 | 1.091365 |
| C14 | H33 | 1.090685 |
| C14 | H34 | 1.089767 |
| C15 | C17 | 1.385780 |
| C16 | C18 | 1.383531 |
| C16 | H36 | 1.081322 |
| C17 | C19 | 1.385828 |
| C17 | H37 | 1.082011 |
| C18 | C19 | 1.387472 |
| C18 | H38 | 1.081906 |
| C20 | H39 | 1.078093 |
| C21 | H40 | 1.078898 |
| C22 | C24 | 1.388835 |
| C22 | C23 | 1.385663 |
| C23 | C25 | 1.386321 |
| C23 | H41 | 1.082173 |
| C24 | C26 | 1.385107 |
| C24 | H42 | 1.082327 |
| C25 | C27 | 1.385125 |
| C25 | H43 | 1.081095 |
| C26 | C27 | 1.386134 |
| C26 | H44 | 1.081247 |
Solvation input
| CPCM Dielectric | -0.02945479Eh |
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 | -2044.69834254 | Eh |
| Nuclear Repulsion | 2709.31533920 | Eh |
| Electronic Energy | -4754.01368174 | Eh |
| One Electron Energy | -8188.77057274 | Eh |
| Two Electron Energy | 3434.75689100 | Eh |
| Potential Energy | -4083.42641562 | Eh |
| Kinetic Energy | 2038.72807308 | Eh |
| Virial Ratio | 2.00292843 | |
| Dispersion correction | -0.024661014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.18645 | -19.49959 | -1.31314 |
| y | 1.39509 | -2.59198 | -1.19689 |
| z | -6.59079 | 6.15899 | -0.43180 |
| μ [Debye] | 4.64763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69834254 | Eh |
| Final Single Point Energy | -2044.72300356 | |
| CPCM Dielectric | -0.02945479 | Eh |
| Nuclear Repulsion | 2709.3153392 | Eh |
| Dispersion correction | -0.024661014 | Eh |
Report data
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