GENERAL INFO
| Title: | difenoconazole_RR_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466369 |
| 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 | 1.733754 |
| Cl2 | C27 | 1.732257 |
| O3 | C10 | 1.430596 |
| O3 | C9 | 1.394954 |
| O4 | C12 | 1.419564 |
| O4 | C9 | 1.399804 |
| O5 | C19 | 1.357359 |
| O5 | C22 | 1.370746 |
| N6 | N7 | 1.343546 |
| N6 | C11 | 1.448953 |
| N6 | C20 | 1.313772 |
| N7 | C21 | 1.292965 |
| N8 | C21 | 1.355997 |
| N8 | H45 | 1.014354 |
| N8 | C20 | 1.325289 |
| C9 | C11 | 1.541871 |
| C9 | C13 | 1.522479 |
| C10 | C12 | 1.515172 |
| C10 | H28 | 1.096931 |
| C10 | C14 | 1.506982 |
| C11 | H29 | 1.089654 |
| C11 | H30 | 1.087066 |
| C12 | H32 | 1.096157 |
| C12 | H31 | 1.089293 |
| C13 | C15 | 1.394742 |
| C13 | C16 | 1.390988 |
| C14 | H35 | 1.090003 |
| C14 | H34 | 1.090703 |
| C14 | H33 | 1.090598 |
| C15 | C17 | 1.383500 |
| C16 | H36 | 1.080883 |
| C16 | C18 | 1.384626 |
| C17 | C19 | 1.388344 |
| C17 | H37 | 1.082316 |
| C18 | C19 | 1.387243 |
| C18 | H38 | 1.081710 |
| C20 | H39 | 1.077689 |
| C21 | H40 | 1.076997 |
| C22 | C23 | 1.385520 |
| C22 | C24 | 1.388385 |
| C23 | C25 | 1.386804 |
| C23 | H41 | 1.082525 |
| C24 | H42 | 1.082822 |
| C24 | C26 | 1.385179 |
| C25 | H43 | 1.081594 |
| C25 | C27 | 1.385293 |
| C26 | H44 | 1.081570 |
| C26 | C27 | 1.387006 |
Solvation input
| CPCM Dielectric | -0.10799003Eh |
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 | -2045.14985961 | Eh |
| Nuclear Repulsion | 2759.43433663 | Eh |
| Electronic Energy | -4804.58419625 | Eh |
| One Electron Energy | -8266.96565590 | Eh |
| Two Electron Energy | 3462.38145965 | Eh |
| Potential Energy | -4084.17919177 | Eh |
| Kinetic Energy | 2039.02933216 | Eh |
| Virial Ratio | 2.00300169 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.87290 | 18.38572 | -7.48718 |
| y | -9.14390 | 12.51720 | 3.37329 |
| z | 9.48385 | -6.15696 | 3.32689 |
| μ [Debye] | 22.52114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14985961 | Eh |
| Dispersion correction | -0.0247836 | Eh |
| Final Single Point Energy | -2045.17464321 | Eh |
| CPCM Dielectric | -0.10799003 | Eh |
| Nuclear Repulsion | 2759.43433663 | Eh |
Report data
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