GENERAL INFO
| Title: | difenoconazole_RR_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466270 |
| 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 | 1.735371 |
| Cl2 | C27 | 1.731392 |
| O3 | C9 | 1.401648 |
| O3 | C10 | 1.436696 |
| O4 | C12 | 1.418057 |
| O4 | C9 | 1.389965 |
| O5 | C22 | 1.370185 |
| O5 | C19 | 1.353983 |
| N6 | C11 | 1.449027 |
| N6 | C20 | 1.324664 |
| N6 | N7 | 1.336315 |
| N7 | H45 | 1.016662 |
| N7 | C21 | 1.320373 |
| N8 | C21 | 1.321769 |
| N8 | C20 | 1.322126 |
| C9 | C11 | 1.537457 |
| C9 | C13 | 1.526560 |
| C10 | C12 | 1.520928 |
| C10 | H28 | 1.094734 |
| C10 | C14 | 1.507860 |
| C11 | H29 | 1.086772 |
| C11 | H30 | 1.090834 |
| C12 | H31 | 1.088799 |
| C12 | H32 | 1.096402 |
| C13 | C15 | 1.393855 |
| C13 | C16 | 1.393848 |
| C14 | H33 | 1.090884 |
| C14 | H35 | 1.090230 |
| C14 | H34 | 1.090835 |
| C15 | C17 | 1.387187 |
| C16 | H36 | 1.080418 |
| C16 | C18 | 1.380801 |
| C17 | H37 | 1.081955 |
| C17 | C19 | 1.388294 |
| C18 | H38 | 1.082268 |
| C18 | C19 | 1.388107 |
| C20 | H39 | 1.079015 |
| C21 | H40 | 1.078302 |
| C22 | C24 | 1.387843 |
| C22 | C23 | 1.385773 |
| C23 | C25 | 1.385790 |
| C23 | H41 | 1.082482 |
| C24 | H42 | 1.082812 |
| C24 | C26 | 1.385836 |
| C25 | C27 | 1.385553 |
| C25 | H43 | 1.081602 |
| C26 | H44 | 1.081530 |
| C26 | C27 | 1.386724 |
Solvation input
| CPCM Dielectric | -0.10233817Eh |
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 | -2045.13794808 | Eh |
| Nuclear Repulsion | 2773.28775394 | Eh |
| Electronic Energy | -4818.42570202 | Eh |
| One Electron Energy | -8292.13292602 | Eh |
| Two Electron Energy | 3473.70722400 | Eh |
| Potential Energy | -4084.14831595 | Eh |
| Kinetic Energy | 2039.01036786 | Eh |
| Virial Ratio | 2.00300517 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.43996 | -22.52824 | 7.91172 |
| y | -0.93660 | 0.17128 | -0.76531 |
| z | -19.25099 | 18.49754 | -0.75345 |
| μ [Debye] | 20.29442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13794808 | Eh |
| Dispersion correction | -0.0256802 | Eh |
| Final Single Point Energy | -2045.16362828 | Eh |
| CPCM Dielectric | -0.10233817 | Eh |
| Nuclear Repulsion | 2773.28775394 | Eh |
Report data
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