GENERAL INFO
| Title: | difenoconazole_RR_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438474 |
| 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 | 1.733864 |
| Cl2 | C27 | 1.732059 |
| O3 | C10 | 1.429682 |
| O3 | C9 | 1.400486 |
| O4 | C12 | 1.412728 |
| O4 | C9 | 1.391375 |
| O5 | C19 | 1.360475 |
| O5 | C22 | 1.369079 |
| N6 | C20 | 1.335250 |
| N6 | C11 | 1.437838 |
| N6 | N7 | 1.334009 |
| N7 | C21 | 1.307229 |
| N8 | C20 | 1.310634 |
| N8 | C21 | 1.347970 |
| C9 | C11 | 1.530779 |
| C9 | C13 | 1.528755 |
| C10 | C12 | 1.525665 |
| C10 | C14 | 1.509553 |
| C10 | H28 | 1.094567 |
| C11 | H30 | 1.087345 |
| C11 | H29 | 1.089549 |
| C12 | H32 | 1.097509 |
| C12 | H31 | 1.089210 |
| C13 | C15 | 1.393843 |
| C13 | C16 | 1.392655 |
| C14 | H34 | 1.091222 |
| C14 | H35 | 1.090973 |
| C14 | H33 | 1.090175 |
| C15 | C17 | 1.386342 |
| C16 | H36 | 1.080670 |
| C16 | C18 | 1.382958 |
| C17 | H37 | 1.081958 |
| C17 | C19 | 1.387447 |
| C18 | H38 | 1.082021 |
| C18 | C19 | 1.385959 |
| C20 | H39 | 1.078071 |
| C21 | H40 | 1.078888 |
| C22 | C24 | 1.388601 |
| C22 | C23 | 1.385132 |
| C23 | C25 | 1.386593 |
| C23 | H41 | 1.081894 |
| C24 | H42 | 1.082173 |
| C24 | C26 | 1.384977 |
| C25 | C27 | 1.384885 |
| C25 | H43 | 1.080942 |
| C26 | H44 | 1.081033 |
| C26 | C27 | 1.386066 |
Solvation input
| CPCM Dielectric | -0.03082559Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69929108 | Eh |
| Nuclear Repulsion | 2711.77057750 | Eh |
| Electronic Energy | -4756.46986858 | Eh |
| One Electron Energy | -8194.03032341 | Eh |
| Two Electron Energy | 3437.56045482 | Eh |
| Potential Energy | -4083.42005870 | Eh |
| Kinetic Energy | 2038.72076762 | Eh |
| Virial Ratio | 2.00293249 | |
| Dispersion correction | -0.024373815 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.28870 | -28.77341 | -0.48471 |
| y | -11.01861 | 8.78170 | -2.23691 |
| z | -2.62643 | 2.24842 | -0.37801 |
| μ [Debye] | 5.89654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69929108 | Eh |
| Final Single Point Energy | -2044.7236649 | |
| CPCM Dielectric | -0.03082559 | Eh |
| Nuclear Repulsion | 2711.7705775 | Eh |
| Dispersion correction | -0.024373815 | Eh |
Report data
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