GENERAL INFO
| Title: | difenoconazole_RR_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465337 |
| 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 | 1.735022 |
| Cl2 | C27 | 1.731743 |
| O3 | C9 | 1.393583 |
| O3 | C10 | 1.429611 |
| O4 | C9 | 1.399133 |
| O4 | C12 | 1.419457 |
| O5 | C19 | 1.355646 |
| O5 | C22 | 1.370193 |
| N6 | C20 | 1.314423 |
| N6 | C11 | 1.449206 |
| N6 | N7 | 1.343375 |
| N7 | C21 | 1.293073 |
| N8 | C20 | 1.325159 |
| N8 | C21 | 1.356044 |
| N8 | H45 | 1.014258 |
| C9 | C11 | 1.544116 |
| C9 | C13 | 1.524212 |
| C10 | C12 | 1.514625 |
| C10 | H28 | 1.096881 |
| C10 | C14 | 1.506128 |
| C11 | H29 | 1.087427 |
| C11 | H30 | 1.089003 |
| C12 | H32 | 1.096448 |
| C12 | H31 | 1.089415 |
| C13 | C16 | 1.393984 |
| C13 | C15 | 1.394353 |
| C14 | H34 | 1.090783 |
| C14 | H35 | 1.090153 |
| C14 | H33 | 1.090481 |
| C15 | C17 | 1.386854 |
| C16 | C18 | 1.381576 |
| C16 | H36 | 1.080533 |
| C17 | C19 | 1.387578 |
| C17 | H37 | 1.081881 |
| C18 | C19 | 1.387783 |
| C18 | H38 | 1.082274 |
| C20 | H39 | 1.078608 |
| C21 | H40 | 1.077091 |
| C22 | C23 | 1.385671 |
| C22 | C24 | 1.388368 |
| C23 | C25 | 1.386037 |
| C23 | H41 | 1.082465 |
| C24 | H42 | 1.082839 |
| C24 | C26 | 1.385783 |
| C25 | C27 | 1.385181 |
| C25 | H43 | 1.081524 |
| C26 | H44 | 1.081653 |
| C26 | C27 | 1.386935 |
Solvation input
| CPCM Dielectric | -0.10621954Eh |
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 | -2045.14951127 | Eh |
| Nuclear Repulsion | 2762.47735202 | Eh |
| Electronic Energy | -4807.62686329 | Eh |
| One Electron Energy | -8271.86710395 | Eh |
| Two Electron Energy | 3464.24024066 | Eh |
| Potential Energy | -4084.17069129 | Eh |
| Kinetic Energy | 2039.02118001 | Eh |
| Virial Ratio | 2.00300553 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.27789 | 24.12121 | -6.15668 |
| y | -11.73694 | 14.99979 | 3.26285 |
| z | -14.87279 | 12.10022 | -2.77256 |
| μ [Debye] | 19.06146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14951127 | Eh |
| Dispersion correction | -0.02509906 | Eh |
| Final Single Point Energy | -2045.17461033 | Eh |
| CPCM Dielectric | -0.10621954 | Eh |
| Nuclear Repulsion | 2762.47735202 | Eh |
Report data
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