GENERAL INFO
| Title: | difenoconazole_RR_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466280 |
| 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 | 1.734829 |
| Cl2 | C27 | 1.731214 |
| O3 | C9 | 1.400591 |
| O3 | C10 | 1.436017 |
| O4 | C12 | 1.417794 |
| O4 | C9 | 1.390324 |
| O5 | C19 | 1.354201 |
| O5 | C22 | 1.372613 |
| N6 | C11 | 1.448389 |
| N6 | C20 | 1.324812 |
| N6 | N7 | 1.336198 |
| N7 | H45 | 1.016390 |
| N7 | C21 | 1.320387 |
| N8 | C20 | 1.322422 |
| N8 | C21 | 1.321850 |
| C9 | C11 | 1.538273 |
| C9 | C13 | 1.526613 |
| C10 | H28 | 1.094857 |
| C10 | C14 | 1.507811 |
| C10 | C12 | 1.520628 |
| C11 | H29 | 1.086955 |
| C11 | H30 | 1.090621 |
| C12 | H32 | 1.096541 |
| C12 | H31 | 1.088846 |
| C13 | C16 | 1.391332 |
| C13 | C15 | 1.396816 |
| C14 | H35 | 1.090947 |
| C14 | H34 | 1.090180 |
| C14 | H33 | 1.090906 |
| C15 | C17 | 1.382202 |
| C16 | C18 | 1.385389 |
| C16 | H36 | 1.080534 |
| C17 | C19 | 1.389762 |
| C17 | H37 | 1.082410 |
| C18 | C19 | 1.386935 |
| C18 | H38 | 1.081491 |
| C20 | H39 | 1.079118 |
| C21 | H40 | 1.078433 |
| C22 | C23 | 1.387448 |
| C22 | C24 | 1.384828 |
| C23 | H41 | 1.082936 |
| C23 | C25 | 1.385235 |
| C24 | H42 | 1.082500 |
| C24 | C26 | 1.386818 |
| C25 | C27 | 1.387163 |
| C25 | H43 | 1.081574 |
| C26 | C27 | 1.385397 |
| C26 | H44 | 1.081667 |
Solvation input
| CPCM Dielectric | -0.10335383Eh |
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 | -2045.13779631 | Eh |
| Nuclear Repulsion | 2785.05378441 | Eh |
| Electronic Energy | -4830.19158072 | Eh |
| One Electron Energy | -8315.43866408 | Eh |
| Two Electron Energy | 3485.24708336 | Eh |
| Potential Energy | -4084.15135152 | Eh |
| Kinetic Energy | 2039.01355521 | Eh |
| Virial Ratio | 2.00300353 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.91077 | -15.50013 | 6.41064 |
| y | 2.45792 | -4.19045 | -1.73253 |
| z | -17.38594 | 16.10664 | -1.27930 |
| μ [Debye] | 17.18949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13779631 | Eh |
| Dispersion correction | -0.02593814 | Eh |
| Final Single Point Energy | -2045.16373446 | Eh |
| CPCM Dielectric | -0.10335383 | Eh |
| Nuclear Repulsion | 2785.05378441 | Eh |
Report data
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