GENERAL INFO
| Title: | difenoconazole_RR_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465234 |
| 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 | 1.734745 |
| Cl2 | C27 | 1.731610 |
| O3 | C9 | 1.400068 |
| O3 | C10 | 1.435245 |
| O4 | C9 | 1.390704 |
| O4 | C12 | 1.417258 |
| O5 | C19 | 1.355137 |
| O5 | C22 | 1.372032 |
| N6 | C11 | 1.448274 |
| N6 | C20 | 1.323792 |
| N6 | N7 | 1.336103 |
| N7 | C21 | 1.319783 |
| N7 | H45 | 1.016094 |
| N8 | C20 | 1.322195 |
| N8 | C21 | 1.322033 |
| C9 | C11 | 1.531641 |
| C9 | C13 | 1.524066 |
| C10 | H28 | 1.094564 |
| C10 | C14 | 1.508977 |
| C10 | C12 | 1.526257 |
| C11 | H30 | 1.087586 |
| C11 | H29 | 1.090041 |
| C12 | H32 | 1.096306 |
| C12 | H31 | 1.088836 |
| C13 | C15 | 1.395906 |
| C13 | C16 | 1.390875 |
| C14 | H35 | 1.091184 |
| C14 | H34 | 1.090284 |
| C14 | H33 | 1.090741 |
| C15 | C17 | 1.382693 |
| C16 | C18 | 1.384645 |
| C16 | H36 | 1.080721 |
| C17 | C19 | 1.389084 |
| C17 | H37 | 1.082247 |
| C18 | C19 | 1.387405 |
| C18 | H38 | 1.081790 |
| C20 | H39 | 1.078849 |
| C21 | H40 | 1.078342 |
| C22 | C24 | 1.387786 |
| C22 | C23 | 1.384767 |
| C23 | H41 | 1.082483 |
| C23 | C25 | 1.386898 |
| C24 | C26 | 1.385198 |
| C24 | H42 | 1.082808 |
| C25 | H43 | 1.081524 |
| C25 | C27 | 1.385366 |
| C26 | H44 | 1.081584 |
| C26 | C27 | 1.387170 |
Solvation input
| CPCM Dielectric | -0.10392091Eh |
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 | -2045.13968042 | Eh |
| Nuclear Repulsion | 2723.90956420 | Eh |
| Electronic Energy | -4769.04924462 | Eh |
| One Electron Energy | -8193.84759196 | Eh |
| Two Electron Energy | 3424.79834734 | Eh |
| Potential Energy | -4084.16630836 | Eh |
| Kinetic Energy | 2039.02662795 | Eh |
| Virial Ratio | 2.00299802 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.09782 | -14.71747 | 7.38035 |
| y | 10.45207 | -11.22888 | -0.77681 |
| z | -12.34656 | 9.99572 | -2.35084 |
| μ [Debye] | 19.78678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13968042 | Eh |
| Dispersion correction | -0.02513501 | Eh |
| Final Single Point Energy | -2045.16481543 | Eh |
| CPCM Dielectric | -0.10392091 | Eh |
| Nuclear Repulsion | 2723.9095642 | Eh |
Report data
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