GENERAL INFO
| Title: | difenoconazole_RR_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438457 |
| 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 | 1.732910 |
| Cl2 | C27 | 1.731932 |
| O3 | C10 | 1.433317 |
| O3 | C9 | 1.402742 |
| O4 | C12 | 1.415420 |
| O4 | C9 | 1.395252 |
| O5 | C19 | 1.364324 |
| O5 | C22 | 1.372578 |
| N6 | C20 | 1.334330 |
| N6 | N7 | 1.336202 |
| N6 | C11 | 1.440555 |
| N7 | C21 | 1.306338 |
| N8 | C20 | 1.310400 |
| N8 | C21 | 1.346677 |
| C9 | C11 | 1.532857 |
| C9 | C13 | 1.527233 |
| C10 | H28 | 1.093395 |
| C10 | C14 | 1.509903 |
| C10 | C12 | 1.528932 |
| C11 | H29 | 1.087343 |
| C11 | H30 | 1.089758 |
| C12 | H31 | 1.088625 |
| C12 | H32 | 1.096652 |
| C13 | C16 | 1.391665 |
| C13 | C15 | 1.392915 |
| C14 | H35 | 1.090753 |
| C14 | H34 | 1.091014 |
| C14 | H33 | 1.089820 |
| C15 | C17 | 1.384523 |
| C16 | H36 | 1.080444 |
| C16 | C18 | 1.383914 |
| C17 | H37 | 1.081834 |
| C17 | C19 | 1.386495 |
| C18 | H38 | 1.081393 |
| C18 | C19 | 1.386591 |
| C20 | H39 | 1.077867 |
| C21 | H40 | 1.078631 |
| C22 | C23 | 1.388507 |
| C22 | C24 | 1.385727 |
| C23 | H41 | 1.082257 |
| C23 | C25 | 1.385368 |
| C24 | H42 | 1.081958 |
| C24 | C26 | 1.386401 |
| C25 | H43 | 1.081185 |
| C25 | C27 | 1.386512 |
| C26 | H44 | 1.081110 |
| C26 | C27 | 1.385181 |
Solvation input
| CPCM Dielectric | -0.03328522Eh |
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 | -2044.68749062 | Eh |
| Nuclear Repulsion | 2776.81906059 | Eh |
| Electronic Energy | -4821.50655121 | Eh |
| One Electron Energy | -8324.70799216 | Eh |
| Two Electron Energy | 3503.20144095 | Eh |
| Potential Energy | -4083.39813848 | Eh |
| Kinetic Energy | 2038.71064786 | Eh |
| Virial Ratio | 2.00293168 | |
| Dispersion correction | -0.025929842 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.35734 | -17.39132 | 0.96603 |
| y | -5.57954 | 3.59581 | -1.98373 |
| z | 12.57554 | -11.68193 | 0.89362 |
| μ [Debye] | 6.05085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68749062 | Eh |
| Final Single Point Energy | -2044.71342046 | |
| CPCM Dielectric | -0.03328522 | Eh |
| Nuclear Repulsion | 2776.81906059 | Eh |
| Dispersion correction | -0.025929842 | Eh |
Report data
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