GENERAL INFO
| Title: | difenoconazole_RR_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465251 |
| 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 | 1.734253 |
| Cl2 | C27 | 1.731924 |
| O3 | C9 | 1.392805 |
| O3 | C10 | 1.431814 |
| O4 | C12 | 1.420736 |
| O4 | C9 | 1.399569 |
| O5 | C22 | 1.372022 |
| O5 | C19 | 1.356131 |
| N6 | N7 | 1.336610 |
| N6 | C11 | 1.450148 |
| N6 | C20 | 1.324608 |
| N7 | H45 | 1.016065 |
| N7 | C21 | 1.320134 |
| N8 | C20 | 1.322210 |
| N8 | C21 | 1.321854 |
| C9 | C11 | 1.542175 |
| C9 | C13 | 1.523296 |
| C10 | C12 | 1.514901 |
| C10 | H28 | 1.096570 |
| C10 | C14 | 1.506792 |
| C11 | H29 | 1.090512 |
| C11 | H30 | 1.087288 |
| C12 | H31 | 1.089128 |
| C12 | H32 | 1.095836 |
| C13 | C16 | 1.391393 |
| C13 | C15 | 1.395223 |
| C14 | H34 | 1.090713 |
| C14 | H33 | 1.090647 |
| C14 | H35 | 1.089984 |
| C15 | C17 | 1.383117 |
| C16 | C18 | 1.385039 |
| C16 | H36 | 1.080975 |
| C17 | H37 | 1.082316 |
| C17 | C19 | 1.388657 |
| C18 | H38 | 1.081774 |
| C18 | C19 | 1.387021 |
| C20 | H39 | 1.079193 |
| C21 | H40 | 1.078417 |
| C22 | C23 | 1.384562 |
| C22 | C24 | 1.387733 |
| C23 | H41 | 1.082538 |
| C23 | C25 | 1.387095 |
| C24 | H42 | 1.082854 |
| C24 | C26 | 1.384952 |
| C25 | H43 | 1.081582 |
| C25 | C27 | 1.385300 |
| C26 | H44 | 1.081590 |
| C26 | C27 | 1.386846 |
Solvation input
| CPCM Dielectric | -0.10495962Eh |
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 | -2045.13789949 | Eh |
| Nuclear Repulsion | 2768.32416359 | Eh |
| Electronic Energy | -4813.46206308 | Eh |
| One Electron Energy | -8282.39458844 | Eh |
| Two Electron Energy | 3468.93252536 | Eh |
| Potential Energy | -4084.15799767 | Eh |
| Kinetic Energy | 2039.02009818 | Eh |
| Virial Ratio | 2.00300036 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.33038 | -17.46199 | 6.86839 |
| y | 13.75742 | -11.19304 | 2.56439 |
| z | -7.93738 | 9.79765 | 1.86027 |
| μ [Debye] | 19.22573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13789949 | Eh |
| Dispersion correction | -0.02543118 | Eh |
| Final Single Point Energy | -2045.16333067 | Eh |
| CPCM Dielectric | -0.10495962 | Eh |
| Nuclear Repulsion | 2768.32416359 | Eh |
Report data
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