GENERAL INFO
| Title: | difenoconazole_RR_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210089 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734193 |
| Cl2 | C27 | 1.732240 |
| O3 | C10 | 1.425150 |
| O3 | C9 | 1.397560 |
| O4 | C12 | 1.419051 |
| O4 | C9 | 1.403142 |
| O5 | C22 | 1.370411 |
| O5 | C19 | 1.364015 |
| N6 | C11 | 1.438247 |
| N6 | N7 | 1.336617 |
| N6 | C20 | 1.333923 |
| N7 | C21 | 1.307140 |
| N8 | C21 | 1.346032 |
| N8 | C20 | 1.310100 |
| C9 | C11 | 1.537799 |
| C9 | C13 | 1.524893 |
| C10 | C12 | 1.519652 |
| C10 | C14 | 1.515830 |
| C10 | H28 | 1.090870 |
| C11 | H30 | 1.087804 |
| C11 | H29 | 1.087756 |
| C12 | H31 | 1.094546 |
| C12 | H32 | 1.090205 |
| C13 | C15 | 1.394207 |
| C13 | C16 | 1.391724 |
| C14 | H33 | 1.091108 |
| C14 | H35 | 1.090418 |
| C14 | H34 | 1.089908 |
| C15 | C17 | 1.384321 |
| C16 | C18 | 1.385058 |
| C16 | H36 | 1.079917 |
| C17 | C19 | 1.386163 |
| C17 | H37 | 1.081708 |
| C18 | C19 | 1.386451 |
| C18 | H38 | 1.081456 |
| C20 | H39 | 1.077402 |
| C21 | H40 | 1.078391 |
| C22 | C24 | 1.388447 |
| C22 | C23 | 1.387306 |
| C23 | C25 | 1.385257 |
| C23 | H41 | 1.082032 |
| C24 | C26 | 1.386145 |
| C24 | H42 | 1.081944 |
| C25 | C27 | 1.385565 |
| C25 | H43 | 1.081180 |
| C26 | C27 | 1.385776 |
| C26 | H44 | 1.080959 |
Solvation input
| CPCM Dielectric | -0.03229355Eh |
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 | -2044.68788980 | Eh |
| Nuclear Repulsion | 2702.68450748 | Eh |
| Electronic Energy | -4747.37239728 | Eh |
| One Electron Energy | -8175.72396644 | Eh |
| Two Electron Energy | 3428.35156916 | Eh |
| Potential Energy | -4083.39544880 | Eh |
| Kinetic Energy | 2038.70755900 | Eh |
| Virial Ratio | 2.00293339 | |
| Dispersion correction | -0.024877202 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.65079 | -24.18505 | -0.53426 |
| y | -0.82716 | -0.45015 | -1.27731 |
| z | -9.36493 | 8.71354 | -0.65140 |
| μ [Debye] | 3.88926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6878898 | Eh |
| Final Single Point Energy | -2044.712767 | |
| CPCM Dielectric | -0.03229355 | Eh |
| Nuclear Repulsion | 2702.68450748 | Eh |
| Dispersion correction | -0.024877202 | Eh |
Report data
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