GENERAL INFO
| Title: | difenoconazole_RS_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209948 |
| 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 | 1.732841 |
| Cl2 | C27 | 1.732014 |
| O3 | C10 | 1.425310 |
| O3 | C9 | 1.394302 |
| O4 | C12 | 1.415167 |
| O4 | C9 | 1.400792 |
| O5 | C22 | 1.366824 |
| O5 | C19 | 1.360302 |
| N6 | C11 | 1.436733 |
| N6 | C20 | 1.335588 |
| N6 | N7 | 1.334567 |
| N7 | C21 | 1.308379 |
| N8 | C21 | 1.348390 |
| N8 | C20 | 1.310664 |
| C9 | C11 | 1.537914 |
| C9 | C13 | 1.524948 |
| C10 | C12 | 1.518066 |
| C10 | C14 | 1.507485 |
| C10 | H28 | 1.097282 |
| C11 | H29 | 1.089954 |
| C11 | H30 | 1.087599 |
| C12 | H31 | 1.096403 |
| C12 | H32 | 1.090677 |
| C13 | C15 | 1.394582 |
| C13 | C16 | 1.391635 |
| C14 | H34 | 1.091345 |
| C14 | H33 | 1.090523 |
| C14 | H35 | 1.090198 |
| C15 | C17 | 1.384663 |
| C16 | C18 | 1.384829 |
| C16 | H36 | 1.080981 |
| C17 | C19 | 1.386476 |
| C17 | H37 | 1.082066 |
| C18 | C19 | 1.386728 |
| C18 | H38 | 1.082035 |
| C20 | H39 | 1.078474 |
| C21 | H40 | 1.079058 |
| C22 | C23 | 1.388993 |
| C22 | C24 | 1.387049 |
| C23 | C25 | 1.385900 |
| C23 | H41 | 1.082486 |
| C24 | C26 | 1.385419 |
| C24 | H42 | 1.082363 |
| C25 | C27 | 1.386210 |
| C25 | H43 | 1.081481 |
| C26 | C27 | 1.385726 |
| C26 | H44 | 1.081445 |
Solvation input
| CPCM Dielectric | -0.03015015Eh |
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 | -2044.69928553 | Eh |
| Nuclear Repulsion | 2689.37820970 | Eh |
| Electronic Energy | -4734.07749523 | Eh |
| One Electron Energy | -8149.23546416 | Eh |
| Two Electron Energy | 3415.15796893 | Eh |
| Potential Energy | -4083.39277622 | Eh |
| Kinetic Energy | 2038.69349070 | Eh |
| Virial Ratio | 2.00294590 | |
| Dispersion correction | -0.024273114 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.27165 | -27.11564 | -0.84399 |
| y | -5.24509 | 5.65222 | 0.40712 |
| z | -11.54389 | 9.97952 | -1.56437 |
| μ [Debye] | 4.63509 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69928553 | Eh |
| Final Single Point Energy | -2044.72355864 | |
| CPCM Dielectric | -0.03015015 | Eh |
| Nuclear Repulsion | 2689.3782097 | Eh |
| Dispersion correction | -0.024273114 | Eh |
Report data
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