GENERAL INFO
| Title: | difenoconazole_RS_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438244 |
| 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 | 1.733043 |
| Cl2 | C27 | 1.732304 |
| O3 | C10 | 1.426076 |
| O3 | C9 | 1.394412 |
| O4 | C12 | 1.414539 |
| O4 | C9 | 1.401936 |
| O5 | C22 | 1.366827 |
| O5 | C19 | 1.359870 |
| N6 | C11 | 1.437736 |
| N6 | C20 | 1.335466 |
| N6 | N7 | 1.334941 |
| N7 | C21 | 1.308310 |
| N8 | C20 | 1.310581 |
| N8 | C21 | 1.348073 |
| C9 | C11 | 1.536168 |
| C9 | C13 | 1.525374 |
| C10 | H28 | 1.097116 |
| C10 | C14 | 1.506708 |
| C10 | C12 | 1.516727 |
| C11 | H29 | 1.089254 |
| C11 | H30 | 1.087321 |
| C12 | H32 | 1.090574 |
| C12 | H31 | 1.096560 |
| C13 | C15 | 1.394119 |
| C13 | C16 | 1.391687 |
| C14 | H33 | 1.090049 |
| C14 | H34 | 1.090615 |
| C14 | H35 | 1.091064 |
| C15 | C17 | 1.384671 |
| C16 | C18 | 1.384857 |
| C16 | H36 | 1.081004 |
| C17 | H37 | 1.081991 |
| C17 | C19 | 1.386450 |
| C18 | C19 | 1.386947 |
| C18 | H38 | 1.081874 |
| C20 | H39 | 1.078234 |
| C21 | H40 | 1.079024 |
| C22 | C23 | 1.388725 |
| C22 | C24 | 1.386704 |
| C23 | C25 | 1.385686 |
| C23 | H41 | 1.082425 |
| C24 | H42 | 1.082323 |
| C24 | C26 | 1.385633 |
| C25 | H43 | 1.081306 |
| C25 | C27 | 1.386056 |
| C26 | H44 | 1.081352 |
| C26 | C27 | 1.385494 |
Solvation input
| CPCM Dielectric | -0.02991144Eh |
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 | -2044.69945605 | Eh |
| Nuclear Repulsion | 2688.01889726 | Eh |
| Electronic Energy | -4732.71835331 | Eh |
| One Electron Energy | -8146.51257715 | Eh |
| Two Electron Energy | 3413.79422384 | Eh |
| Potential Energy | -4083.40107454 | Eh |
| Kinetic Energy | 2038.70161850 | Eh |
| Virial Ratio | 2.00294199 | |
| Dispersion correction | -0.024235096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.16559 | -25.30679 | -1.14120 |
| y | -6.68128 | 6.86297 | 0.18169 |
| z | -10.28899 | 8.94286 | -1.34613 |
| μ [Debye] | 4.50939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69945605 | Eh |
| Final Single Point Energy | -2044.72369114 | |
| CPCM Dielectric | -0.02991144 | Eh |
| Nuclear Repulsion | 2688.01889726 | Eh |
| Dispersion correction | -0.024235096 | Eh |
Report data
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