GENERAL INFO
| Title: | difenoconazole_RS_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438272 |
| 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 | 1.735232 |
| Cl2 | C27 | 1.731968 |
| O3 | C10 | 1.429547 |
| O3 | C9 | 1.397336 |
| O4 | C12 | 1.415255 |
| O4 | C9 | 1.392773 |
| O5 | C22 | 1.367804 |
| O5 | C19 | 1.359108 |
| N6 | C20 | 1.335696 |
| N6 | C11 | 1.438470 |
| N6 | N7 | 1.334783 |
| N7 | C21 | 1.307599 |
| N8 | C21 | 1.348630 |
| N8 | C20 | 1.311193 |
| C9 | C11 | 1.531163 |
| C9 | C13 | 1.528590 |
| C10 | C14 | 1.512758 |
| C10 | H28 | 1.093193 |
| C10 | C12 | 1.527411 |
| C11 | H30 | 1.088593 |
| C11 | H29 | 1.088624 |
| C12 | H31 | 1.089813 |
| C12 | H32 | 1.095692 |
| C13 | C15 | 1.393710 |
| C13 | C16 | 1.392661 |
| C14 | H35 | 1.091267 |
| C14 | H34 | 1.090919 |
| C14 | H33 | 1.090347 |
| C15 | C17 | 1.386935 |
| C16 | C18 | 1.382181 |
| C16 | H36 | 1.080661 |
| C17 | H37 | 1.081848 |
| C17 | C19 | 1.387454 |
| C18 | C19 | 1.386488 |
| C18 | H38 | 1.082101 |
| C20 | H39 | 1.078333 |
| C21 | H40 | 1.079040 |
| C22 | C24 | 1.388796 |
| C22 | C23 | 1.386272 |
| C23 | H41 | 1.082301 |
| C23 | C25 | 1.385973 |
| C24 | H42 | 1.082506 |
| C24 | C26 | 1.385573 |
| C25 | H43 | 1.081419 |
| C25 | C27 | 1.385406 |
| C26 | H44 | 1.081414 |
| C26 | C27 | 1.386382 |
Solvation input
| CPCM Dielectric | -0.02885663Eh |
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 | -2044.69921439 | Eh |
| Nuclear Repulsion | 2708.12780268 | Eh |
| Electronic Energy | -4752.82701707 | Eh |
| One Electron Energy | -8186.59394069 | Eh |
| Two Electron Energy | 3433.76692362 | Eh |
| Potential Energy | -4083.39697490 | Eh |
| Kinetic Energy | 2038.69776051 | Eh |
| Virial Ratio | 2.00294377 | |
| Dispersion correction | -0.024903426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.90264 | -31.86357 | -0.96093 |
| y | 1.41521 | -0.09539 | 1.31982 |
| z | -9.35311 | 8.60101 | -0.75210 |
| μ [Debye] | 4.56886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69921439 | Eh |
| Final Single Point Energy | -2044.72411782 | |
| CPCM Dielectric | -0.02885663 | Eh |
| Nuclear Repulsion | 2708.12780268 | Eh |
| Dispersion correction | -0.024903426 | Eh |
Report data
This HTML file
