GENERAL INFO
| Title: | difenoconazole_RR_CONF26_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438463 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732458 |
| Cl2 | C27 | 1.732305 |
| O3 | C9 | 1.395308 |
| O3 | C10 | 1.428586 |
| O4 | C9 | 1.400012 |
| O4 | C12 | 1.419584 |
| O5 | C19 | 1.364698 |
| O5 | C22 | 1.371058 |
| N6 | C11 | 1.440781 |
| N6 | N7 | 1.336121 |
| N6 | C20 | 1.334136 |
| N7 | C21 | 1.306098 |
| N8 | C20 | 1.310338 |
| N8 | C21 | 1.346492 |
| C9 | C13 | 1.527183 |
| C9 | C11 | 1.532146 |
| C10 | C14 | 1.512261 |
| C10 | C12 | 1.537581 |
| C10 | H28 | 1.092015 |
| C11 | H29 | 1.089948 |
| C11 | H30 | 1.087364 |
| C12 | H31 | 1.089000 |
| C12 | H32 | 1.095741 |
| C13 | C16 | 1.392160 |
| C13 | C15 | 1.392417 |
| C14 | H35 | 1.089569 |
| C14 | H34 | 1.090555 |
| C14 | H33 | 1.091076 |
| C15 | C17 | 1.384564 |
| C16 | C18 | 1.384020 |
| C16 | H36 | 1.081301 |
| C17 | C19 | 1.386031 |
| C17 | H37 | 1.081967 |
| C18 | C19 | 1.386584 |
| C18 | H38 | 1.081581 |
| C20 | H39 | 1.078087 |
| C21 | H40 | 1.078560 |
| C22 | C24 | 1.388538 |
| C22 | C23 | 1.386428 |
| C23 | H41 | 1.081926 |
| C23 | C25 | 1.385880 |
| C24 | C26 | 1.385922 |
| C24 | H42 | 1.082172 |
| C25 | H43 | 1.081154 |
| C25 | C27 | 1.385447 |
| C26 | H44 | 1.081175 |
| C26 | C27 | 1.386213 |
Solvation input
| CPCM Dielectric | -0.03368065Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68709536 | Eh |
| Nuclear Repulsion | 2783.15252200 | Eh |
| Electronic Energy | -4827.83961735 | Eh |
| One Electron Energy | -8337.32479427 | Eh |
| Two Electron Energy | 3509.48517691 | Eh |
| Potential Energy | -4083.39685142 | Eh |
| Kinetic Energy | 2038.70975607 | Eh |
| Virial Ratio | 2.00293192 | |
| Dispersion correction | -0.026376562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.93865 | -18.87808 | 1.06057 |
| y | -4.13491 | 2.52845 | -1.60646 |
| z | -6.98084 | 5.69893 | -1.28191 |
| μ [Debye] | 5.87853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68709536 | Eh |
| Final Single Point Energy | -2044.71347192 | |
| CPCM Dielectric | -0.03368065 | Eh |
| Nuclear Repulsion | 2783.152522 | Eh |
| Dispersion correction | -0.026376562 | Eh |
Report data
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