GENERAL INFO
| Title: | difenoconazole_RR_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210138 |
| 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 | 1.732792 |
| Cl2 | C27 | 1.732193 |
| O3 | C10 | 1.424721 |
| O3 | C9 | 1.392816 |
| O4 | C12 | 1.416089 |
| O4 | C9 | 1.393627 |
| O5 | C22 | 1.367554 |
| O5 | C19 | 1.360491 |
| N6 | C11 | 1.437803 |
| N6 | C20 | 1.335340 |
| N6 | N7 | 1.334633 |
| N7 | C21 | 1.307289 |
| N8 | C21 | 1.348258 |
| N8 | C20 | 1.310835 |
| C9 | C11 | 1.529811 |
| C9 | C13 | 1.528912 |
| C10 | C12 | 1.537849 |
| C10 | C14 | 1.513725 |
| C10 | H28 | 1.092775 |
| C11 | H29 | 1.089170 |
| C11 | H30 | 1.088461 |
| C12 | H32 | 1.096253 |
| C12 | H31 | 1.089960 |
| C13 | C15 | 1.393629 |
| C13 | C16 | 1.392293 |
| C14 | H34 | 1.091438 |
| C14 | H35 | 1.091199 |
| C14 | H33 | 1.090215 |
| C15 | C17 | 1.385348 |
| C16 | C18 | 1.383715 |
| C16 | H36 | 1.081244 |
| C17 | C19 | 1.386159 |
| C17 | H37 | 1.082047 |
| C18 | C19 | 1.387124 |
| C18 | H38 | 1.081894 |
| C20 | H39 | 1.078287 |
| C21 | H40 | 1.079071 |
| C22 | C23 | 1.388980 |
| C22 | C24 | 1.386708 |
| C23 | C25 | 1.385496 |
| C23 | H41 | 1.082609 |
| C24 | C26 | 1.385845 |
| C24 | H42 | 1.082379 |
| C25 | C27 | 1.386313 |
| C25 | H43 | 1.081358 |
| C26 | C27 | 1.385506 |
| C26 | H44 | 1.081518 |
Solvation input
| CPCM Dielectric | -0.02938479Eh |
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 | -2044.69820639 | Eh |
| Nuclear Repulsion | 2707.59020230 | Eh |
| Electronic Energy | -4752.28840869 | Eh |
| One Electron Energy | -8185.29910768 | Eh |
| Two Electron Energy | 3433.01069898 | Eh |
| Potential Energy | -4083.40356533 | Eh |
| Kinetic Energy | 2038.70535894 | Eh |
| Virial Ratio | 2.00293954 | |
| Dispersion correction | -0.024678484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.09712 | -19.39291 | -1.29579 |
| y | 0.86656 | -2.10893 | -1.24237 |
| z | -7.01992 | 6.64736 | -0.37256 |
| μ [Debye] | 4.66013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69820639 | Eh |
| Final Single Point Energy | -2044.72288487 | |
| CPCM Dielectric | -0.02938479 | Eh |
| Nuclear Repulsion | 2707.5902023 | Eh |
| Dispersion correction | -0.024678484 | Eh |
Report data
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