GENERAL INFO
| Title: | difenoconazole_RS_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438248 |
| 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 | 1.732235 |
| Cl2 | C27 | 1.732675 |
| O3 | C10 | 1.423100 |
| O3 | C9 | 1.385786 |
| O4 | C12 | 1.420687 |
| O4 | C9 | 1.401591 |
| O5 | C22 | 1.367462 |
| O5 | C19 | 1.360098 |
| N6 | N7 | 1.334519 |
| N6 | C11 | 1.438570 |
| N6 | C20 | 1.336010 |
| N7 | C21 | 1.308290 |
| N8 | C20 | 1.310504 |
| N8 | C21 | 1.347523 |
| C9 | C11 | 1.530895 |
| C9 | C13 | 1.530847 |
| C10 | H28 | 1.096444 |
| C10 | C14 | 1.508590 |
| C10 | C12 | 1.539294 |
| C11 | H30 | 1.090726 |
| C11 | H29 | 1.089320 |
| C12 | H31 | 1.092091 |
| C12 | H32 | 1.093028 |
| C13 | C15 | 1.393408 |
| C13 | C16 | 1.393449 |
| C14 | H34 | 1.091336 |
| C14 | H33 | 1.090461 |
| C14 | H35 | 1.090531 |
| C15 | C17 | 1.385971 |
| C16 | H36 | 1.081407 |
| C16 | C18 | 1.383859 |
| C17 | H37 | 1.081724 |
| C17 | C19 | 1.385561 |
| C18 | C19 | 1.387169 |
| C18 | H38 | 1.081724 |
| C20 | H39 | 1.078866 |
| C21 | H40 | 1.079736 |
| C22 | C24 | 1.388897 |
| C22 | C23 | 1.386675 |
| C23 | H41 | 1.082538 |
| C23 | C25 | 1.386156 |
| C24 | H42 | 1.082847 |
| C24 | C26 | 1.385735 |
| C25 | C27 | 1.385451 |
| C25 | H43 | 1.081730 |
| C26 | C27 | 1.386656 |
| C26 | H44 | 1.081485 |
Solvation input
| CPCM Dielectric | -0.03011481Eh |
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 | -2044.69632653 | Eh |
| Nuclear Repulsion | 2757.29517706 | Eh |
| Electronic Energy | -4801.99150359 | Eh |
| One Electron Energy | -8285.78226771 | Eh |
| Two Electron Energy | 3483.79076412 | Eh |
| Potential Energy | -4083.38312742 | Eh |
| Kinetic Energy | 2038.68680089 | Eh |
| Virial Ratio | 2.00294774 | |
| Dispersion correction | -0.025267472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.37624 | -23.87014 | 0.50610 |
| y | 7.34927 | -5.08988 | 2.25939 |
| z | 5.64177 | -4.83590 | 0.80587 |
| μ [Debye] | 6.23151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69632653 | Eh |
| Final Single Point Energy | -2044.72159401 | |
| CPCM Dielectric | -0.03011481 | Eh |
| Nuclear Repulsion | 2757.29517706 | Eh |
| Dispersion correction | -0.025267472 | Eh |
Report data
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