GENERAL INFO
| Title: | difenoconazole_RR_CONF109_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438469 |
| 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 | 1.732140 |
| Cl2 | C27 | 1.732173 |
| O3 | C9 | 1.399278 |
| O3 | C10 | 1.426594 |
| O4 | C9 | 1.399963 |
| O4 | C12 | 1.416638 |
| O5 | C22 | 1.370875 |
| O5 | C19 | 1.364157 |
| N6 | C11 | 1.438894 |
| N6 | C20 | 1.334059 |
| N6 | N7 | 1.335742 |
| N7 | C21 | 1.306272 |
| N8 | C20 | 1.310343 |
| N8 | C21 | 1.346581 |
| C9 | C11 | 1.532039 |
| C9 | C13 | 1.525306 |
| C10 | C14 | 1.508235 |
| C10 | H28 | 1.097076 |
| C10 | C12 | 1.517930 |
| C11 | H30 | 1.089908 |
| C11 | H29 | 1.087294 |
| C12 | H31 | 1.088584 |
| C12 | H32 | 1.096932 |
| C13 | C15 | 1.393911 |
| C13 | C16 | 1.391696 |
| C14 | H33 | 1.089704 |
| C14 | H35 | 1.090584 |
| C14 | H34 | 1.090515 |
| C15 | C17 | 1.384618 |
| C16 | C18 | 1.384800 |
| C16 | H36 | 1.080795 |
| C17 | H37 | 1.081759 |
| C17 | C19 | 1.386243 |
| C18 | H38 | 1.081621 |
| C18 | C19 | 1.386613 |
| C20 | H39 | 1.077690 |
| C21 | H40 | 1.078711 |
| C22 | C24 | 1.388538 |
| C22 | C23 | 1.386611 |
| C23 | H41 | 1.081920 |
| C23 | C25 | 1.385601 |
| C24 | C26 | 1.385965 |
| C24 | H42 | 1.082073 |
| C25 | C27 | 1.385510 |
| C25 | H43 | 1.081038 |
| C26 | H44 | 1.081117 |
| C26 | C27 | 1.386053 |
Solvation input
| CPCM Dielectric | -0.03475303Eh |
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 | -2044.68884606 | Eh |
| Nuclear Repulsion | 2697.41664452 | Eh |
| Electronic Energy | -4742.10549058 | Eh |
| One Electron Energy | -8165.32613932 | Eh |
| Two Electron Energy | 3423.22064874 | Eh |
| Potential Energy | -4083.40488647 | Eh |
| Kinetic Energy | 2038.71604041 | Eh |
| Virial Ratio | 2.00292969 | |
| Dispersion correction | -0.024171032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.73756 | -23.09344 | -1.35588 |
| y | 0.84454 | -1.21850 | -0.37396 |
| z | -7.46462 | 6.01337 | -1.45125 |
| μ [Debye] | 5.13694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68884606 | Eh |
| Final Single Point Energy | -2044.71301709 | |
| CPCM Dielectric | -0.03475303 | Eh |
| Nuclear Repulsion | 2697.41664452 | Eh |
| Dispersion correction | -0.024171032 | Eh |
Report data
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