GENERAL INFO
| Title: | difenoconazole_RR_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465352 |
| 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 | 1.733575 |
| Cl2 | C27 | 1.732115 |
| O3 | C10 | 1.428766 |
| O3 | C9 | 1.391020 |
| O4 | C9 | 1.394983 |
| O4 | C12 | 1.418971 |
| O5 | C19 | 1.356277 |
| O5 | C22 | 1.370042 |
| N6 | C20 | 1.314101 |
| N6 | N7 | 1.342946 |
| N6 | C11 | 1.448286 |
| N7 | C21 | 1.292972 |
| N8 | H45 | 1.014539 |
| N8 | C20 | 1.325568 |
| N8 | C21 | 1.356373 |
| C9 | C11 | 1.530112 |
| C9 | C13 | 1.525097 |
| C10 | C12 | 1.535713 |
| C10 | H28 | 1.092859 |
| C10 | C14 | 1.511608 |
| C11 | H29 | 1.087184 |
| C11 | H30 | 1.089307 |
| C12 | H31 | 1.089752 |
| C12 | H32 | 1.095369 |
| C13 | C16 | 1.390995 |
| C13 | C15 | 1.395006 |
| C14 | H35 | 1.090383 |
| C14 | H33 | 1.091476 |
| C14 | H34 | 1.091214 |
| C15 | C17 | 1.383253 |
| C16 | C18 | 1.384353 |
| C16 | H36 | 1.081302 |
| C17 | C19 | 1.388160 |
| C17 | H37 | 1.082273 |
| C18 | C19 | 1.387572 |
| C18 | H38 | 1.081654 |
| C20 | H39 | 1.077909 |
| C21 | H40 | 1.077068 |
| C22 | C23 | 1.388255 |
| C22 | C24 | 1.385122 |
| C23 | C25 | 1.385219 |
| C23 | H41 | 1.082957 |
| C24 | H42 | 1.082537 |
| C24 | C26 | 1.386525 |
| C25 | C27 | 1.386835 |
| C25 | H43 | 1.081675 |
| C26 | H44 | 1.081666 |
| C26 | C27 | 1.385321 |
Solvation input
| CPCM Dielectric | -0.10669698Eh |
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 | -2045.15037335 | Eh |
| Nuclear Repulsion | 2728.73316209 | Eh |
| Electronic Energy | -4773.88353545 | Eh |
| One Electron Energy | -8205.87372614 | Eh |
| Two Electron Energy | 3431.99019069 | Eh |
| Potential Energy | -4084.19049335 | Eh |
| Kinetic Energy | 2039.04012000 | Eh |
| Virial Ratio | 2.00299663 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.28489 | 15.40766 | -9.87723 |
| y | -12.40349 | 12.93545 | 0.53196 |
| z | 4.05166 | -0.82320 | 3.22846 |
| μ [Debye] | 26.44760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15037335 | Eh |
| Dispersion correction | -0.02503971 | Eh |
| Final Single Point Energy | -2045.17541306 | Eh |
| CPCM Dielectric | -0.10669698 | Eh |
| Nuclear Repulsion | 2728.73316209 | Eh |
Report data
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