GENERAL INFO
| Title: | difenoconazole_RR_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466260 |
| 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 | 1.733242 |
| Cl2 | C27 | 1.731599 |
| O3 | C9 | 1.390171 |
| O3 | C10 | 1.430230 |
| O4 | C12 | 1.420217 |
| O4 | C9 | 1.395431 |
| O5 | C22 | 1.370661 |
| O5 | C19 | 1.355728 |
| N6 | C20 | 1.323071 |
| N6 | C11 | 1.448661 |
| N6 | N7 | 1.335205 |
| N7 | C21 | 1.319879 |
| N7 | H45 | 1.015350 |
| N8 | C20 | 1.322450 |
| N8 | C21 | 1.321261 |
| C9 | C11 | 1.530221 |
| C9 | C13 | 1.524642 |
| C10 | C14 | 1.511644 |
| C10 | H28 | 1.092467 |
| C10 | C12 | 1.536018 |
| C11 | H30 | 1.089708 |
| C11 | H29 | 1.087783 |
| C12 | H32 | 1.094851 |
| C12 | H31 | 1.089286 |
| C13 | C15 | 1.394794 |
| C13 | C16 | 1.391291 |
| C14 | H35 | 1.091392 |
| C14 | H34 | 1.090057 |
| C14 | H33 | 1.091062 |
| C15 | C17 | 1.382964 |
| C16 | C18 | 1.384476 |
| C16 | H36 | 1.081465 |
| C17 | H37 | 1.082307 |
| C17 | C19 | 1.388626 |
| C18 | H38 | 1.081572 |
| C18 | C19 | 1.387918 |
| C20 | H39 | 1.078507 |
| C21 | H40 | 1.078131 |
| C22 | C23 | 1.384846 |
| C22 | C24 | 1.388186 |
| C23 | H41 | 1.082351 |
| C23 | C25 | 1.386442 |
| C24 | H42 | 1.082816 |
| C24 | C26 | 1.385355 |
| C25 | H43 | 1.081494 |
| C25 | C27 | 1.385293 |
| C26 | C27 | 1.386974 |
| C26 | H44 | 1.081595 |
Solvation input
| CPCM Dielectric | -0.10381220Eh |
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 | -2045.13876388 | Eh |
| Nuclear Repulsion | 2733.17239029 | Eh |
| Electronic Energy | -4778.31115417 | Eh |
| One Electron Energy | -8212.49635635 | Eh |
| Two Electron Energy | 3434.18520218 | Eh |
| Potential Energy | -4084.17701739 | Eh |
| Kinetic Energy | 2039.03825350 | Eh |
| Virial Ratio | 2.00299186 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.99696 | -13.77145 | 7.22551 |
| y | 10.37334 | -7.83837 | 2.53497 |
| z | -4.67077 | 6.79506 | 2.12429 |
| μ [Debye] | 20.19837 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13876388 | Eh |
| Dispersion correction | -0.02542342 | Eh |
| Final Single Point Energy | -2045.16418731 | Eh |
| CPCM Dielectric | -0.1038122 | Eh |
| Nuclear Repulsion | 2733.17239029 | Eh |
Report data
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