GENERAL INFO
| Title: | difenoconazole_RS_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209928 |
| 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 | 1.733133 |
| Cl2 | C27 | 1.732003 |
| O3 | C10 | 1.426441 |
| O3 | C9 | 1.394758 |
| O4 | C12 | 1.416296 |
| O4 | C9 | 1.392248 |
| O5 | C22 | 1.366501 |
| O5 | C19 | 1.360070 |
| N6 | C11 | 1.437013 |
| N6 | C20 | 1.335505 |
| N6 | N7 | 1.334316 |
| N7 | C21 | 1.307480 |
| N8 | C21 | 1.348614 |
| N8 | C20 | 1.310393 |
| C9 | C11 | 1.530727 |
| C9 | C13 | 1.528988 |
| C10 | C12 | 1.532149 |
| C10 | C14 | 1.512193 |
| C10 | H28 | 1.093800 |
| C11 | H29 | 1.089019 |
| C11 | H30 | 1.088803 |
| C12 | H32 | 1.095021 |
| C12 | H31 | 1.090096 |
| C13 | C15 | 1.393938 |
| C13 | C16 | 1.392613 |
| C14 | H35 | 1.091362 |
| C14 | H34 | 1.090881 |
| C14 | H33 | 1.090688 |
| C15 | C17 | 1.385143 |
| C16 | C18 | 1.384306 |
| C16 | H36 | 1.081470 |
| C17 | C19 | 1.386411 |
| C17 | H37 | 1.082125 |
| C18 | C19 | 1.387205 |
| C18 | H38 | 1.081993 |
| C20 | H39 | 1.078403 |
| C21 | H40 | 1.079094 |
| C22 | C24 | 1.388721 |
| C22 | C23 | 1.387256 |
| C23 | C25 | 1.385321 |
| C23 | H41 | 1.082361 |
| C24 | C26 | 1.386046 |
| C24 | H42 | 1.082477 |
| C25 | C27 | 1.385715 |
| C25 | H43 | 1.081490 |
| C26 | C27 | 1.386040 |
| C26 | H44 | 1.081423 |
Solvation input
| CPCM Dielectric | -0.02933334Eh |
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 | -2044.69863622 | Eh |
| Nuclear Repulsion | 2693.64713588 | Eh |
| Electronic Energy | -4738.34577210 | Eh |
| One Electron Energy | -8157.53308931 | Eh |
| Two Electron Energy | 3419.18731722 | Eh |
| Potential Energy | -4083.39753752 | Eh |
| Kinetic Energy | 2038.69890130 | Eh |
| Virial Ratio | 2.00294292 | |
| Dispersion correction | -0.024470174 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.50722 | -24.76811 | -1.26089 |
| y | -0.89575 | 2.02962 | 1.13387 |
| z | 9.77553 | -9.75816 | 0.01736 |
| μ [Debye] | 4.31042 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69863622 | Eh |
| Final Single Point Energy | -2044.72310639 | |
| CPCM Dielectric | -0.02933334 | Eh |
| Nuclear Repulsion | 2693.64713588 | Eh |
| Dispersion correction | -0.024470174 | Eh |
Report data
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