GENERAL INFO
| Title: | difenoconazole_RS_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438327 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734337 |
| Cl2 | C27 | 1.732095 |
| O3 | C10 | 1.429403 |
| O3 | C9 | 1.400334 |
| O4 | C9 | 1.392829 |
| O4 | C12 | 1.417223 |
| O5 | C22 | 1.368685 |
| O5 | C19 | 1.359677 |
| N6 | C11 | 1.438492 |
| N6 | C20 | 1.335906 |
| N6 | N7 | 1.334337 |
| N7 | C21 | 1.307881 |
| N8 | C20 | 1.309928 |
| N8 | C21 | 1.347834 |
| C9 | C11 | 1.535071 |
| C9 | C13 | 1.527984 |
| C10 | C14 | 1.513565 |
| C10 | H28 | 1.092726 |
| C10 | C12 | 1.524134 |
| C11 | H30 | 1.088498 |
| C11 | H29 | 1.089656 |
| C12 | H31 | 1.089569 |
| C12 | H32 | 1.095591 |
| C13 | C16 | 1.392062 |
| C13 | C15 | 1.393542 |
| C14 | H33 | 1.091910 |
| C14 | H34 | 1.090586 |
| C14 | H35 | 1.090832 |
| C15 | C17 | 1.384921 |
| C16 | H36 | 1.081261 |
| C16 | C18 | 1.384102 |
| C17 | H37 | 1.082117 |
| C17 | C19 | 1.386933 |
| C18 | H38 | 1.081795 |
| C18 | C19 | 1.387116 |
| C20 | H39 | 1.079189 |
| C21 | H40 | 1.079014 |
| C22 | C24 | 1.388620 |
| C22 | C23 | 1.385762 |
| C23 | C25 | 1.386359 |
| C23 | H41 | 1.082297 |
| C24 | H42 | 1.082559 |
| C24 | C26 | 1.385164 |
| C25 | H43 | 1.081365 |
| C25 | C27 | 1.385214 |
| C26 | H44 | 1.081401 |
| C26 | C27 | 1.386601 |
Solvation input
| CPCM Dielectric | -0.03009574Eh |
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 | -2044.69734657 | Eh |
| Nuclear Repulsion | 2746.78540901 | Eh |
| Electronic Energy | -4791.48275558 | Eh |
| One Electron Energy | -8264.33645690 | Eh |
| Two Electron Energy | 3472.85370132 | Eh |
| Potential Energy | -4083.40049423 | Eh |
| Kinetic Energy | 2038.70314766 | Eh |
| Virial Ratio | 2.00294020 | |
| Dispersion correction | -0.024998808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.99530 | -24.38868 | 0.60662 |
| y | 2.66548 | -0.92998 | 1.73549 |
| z | 9.65070 | -9.47917 | 0.17153 |
| μ [Debye] | 4.69329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69734657 | Eh |
| Final Single Point Energy | -2044.72234538 | |
| CPCM Dielectric | -0.03009574 | Eh |
| Nuclear Repulsion | 2746.78540901 | Eh |
| Dispersion correction | -0.024998808 | Eh |
Report data
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