GENERAL INFO
| Title: | difenoconazole_RR_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466359 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733499 |
| Cl2 | C27 | 1.732028 |
| O3 | C10 | 1.432184 |
| O3 | C9 | 1.400030 |
| O4 | C9 | 1.393688 |
| O4 | C12 | 1.420284 |
| O5 | C22 | 1.369120 |
| O5 | C19 | 1.357184 |
| N6 | N7 | 1.343613 |
| N6 | C11 | 1.448993 |
| N6 | C20 | 1.313849 |
| N7 | C21 | 1.293210 |
| N8 | C21 | 1.355805 |
| N8 | H45 | 1.014162 |
| N8 | C20 | 1.325410 |
| C9 | C13 | 1.520595 |
| C9 | C11 | 1.545364 |
| C10 | H28 | 1.091314 |
| C10 | C14 | 1.513717 |
| C10 | C12 | 1.518475 |
| C11 | H29 | 1.087306 |
| C11 | H30 | 1.090089 |
| C12 | H32 | 1.089803 |
| C12 | H31 | 1.095283 |
| C13 | C15 | 1.394800 |
| C13 | C16 | 1.391155 |
| C14 | H33 | 1.090878 |
| C14 | H35 | 1.090366 |
| C14 | H34 | 1.091472 |
| C15 | C17 | 1.383608 |
| C16 | H36 | 1.080609 |
| C16 | C18 | 1.384739 |
| C17 | C19 | 1.388015 |
| C17 | H37 | 1.082376 |
| C18 | H38 | 1.081758 |
| C18 | C19 | 1.387240 |
| C20 | H39 | 1.077654 |
| C21 | H40 | 1.077092 |
| C22 | C23 | 1.385926 |
| C22 | C24 | 1.388503 |
| C23 | C25 | 1.386133 |
| C23 | H41 | 1.082524 |
| C24 | H42 | 1.082686 |
| C24 | C26 | 1.385545 |
| C25 | H43 | 1.081559 |
| C25 | C27 | 1.385370 |
| C26 | H44 | 1.081629 |
| C26 | C27 | 1.386617 |
Solvation input
| CPCM Dielectric | -0.10865235Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.14816139 | Eh |
| Nuclear Repulsion | 2770.94618729 | Eh |
| Electronic Energy | -4816.09434868 | Eh |
| One Electron Energy | -8289.85638410 | Eh |
| Two Electron Energy | 3473.76203542 | Eh |
| Potential Energy | -4084.17434063 | Eh |
| Kinetic Energy | 2039.02617924 | Eh |
| Virial Ratio | 2.00300240 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.02851 | 15.88922 | -7.13929 |
| y | -12.53848 | 13.59981 | 1.06133 |
| z | -10.97471 | 5.56888 | -5.40583 |
| μ [Debye] | 22.92117 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14816139 | Eh |
| Dispersion correction | -0.02541504 | Eh |
| Final Single Point Energy | -2045.17357642 | Eh |
| CPCM Dielectric | -0.10865235 | Eh |
| Nuclear Repulsion | 2770.94618729 | Eh |
Report data
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