GENERAL INFO
| Title: | difenoconazole_RR_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210131 |
| 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 | 1.733449 |
| Cl2 | C27 | 1.732270 |
| O3 | C10 | 1.427109 |
| O3 | C9 | 1.399271 |
| O4 | C12 | 1.414771 |
| O4 | C9 | 1.394004 |
| O5 | C22 | 1.366531 |
| O5 | C19 | 1.360055 |
| N6 | C11 | 1.437542 |
| N6 | C20 | 1.335703 |
| N6 | N7 | 1.334340 |
| N7 | C21 | 1.307480 |
| N8 | C21 | 1.348274 |
| N8 | C20 | 1.310503 |
| C9 | C11 | 1.532336 |
| C9 | C13 | 1.527027 |
| C10 | C12 | 1.521071 |
| C10 | C14 | 1.508916 |
| C10 | H28 | 1.096026 |
| C11 | H30 | 1.089109 |
| C11 | H29 | 1.088855 |
| C12 | H32 | 1.097602 |
| C12 | H31 | 1.089216 |
| C13 | C15 | 1.394083 |
| C13 | C16 | 1.391959 |
| C14 | H34 | 1.091052 |
| C14 | H35 | 1.091010 |
| C14 | H33 | 1.090154 |
| C15 | C17 | 1.384814 |
| C16 | C18 | 1.384560 |
| C16 | H36 | 1.081272 |
| C17 | C19 | 1.386573 |
| C17 | H37 | 1.082065 |
| C18 | C19 | 1.387014 |
| C18 | H38 | 1.081990 |
| C20 | H39 | 1.078644 |
| C21 | H40 | 1.079138 |
| C22 | C23 | 1.388801 |
| C22 | C24 | 1.386914 |
| C23 | C25 | 1.385903 |
| C23 | H41 | 1.082460 |
| C24 | C26 | 1.385542 |
| C24 | H42 | 1.082297 |
| C25 | C27 | 1.386052 |
| C25 | H43 | 1.081419 |
| C26 | C27 | 1.385627 |
| C26 | H44 | 1.081416 |
Solvation input
| CPCM Dielectric | -0.02912102Eh |
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 | -2044.69934890 | Eh |
| Nuclear Repulsion | 2695.43951141 | Eh |
| Electronic Energy | -4740.13886031 | Eh |
| One Electron Energy | -8161.13019564 | Eh |
| Two Electron Energy | 3420.99133532 | Eh |
| Potential Energy | -4083.40291209 | Eh |
| Kinetic Energy | 2038.70356319 | Eh |
| Virial Ratio | 2.00294098 | |
| Dispersion correction | -0.024136402 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.22828 | -22.38627 | -1.15799 |
| y | 0.32136 | -1.29934 | -0.97798 |
| z | -7.26418 | 6.81566 | -0.44852 |
| μ [Debye] | 4.01777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6993489 | Eh |
| Final Single Point Energy | -2044.72348531 | |
| CPCM Dielectric | -0.02912102 | Eh |
| Nuclear Repulsion | 2695.43951141 | Eh |
| Dispersion correction | -0.024136402 | Eh |
Report data
This HTML file
