GENERAL INFO
| Title: | difenoconazole_RR_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438492 |
| 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 | 1.733683 |
| Cl2 | C27 | 1.732183 |
| O3 | C10 | 1.425400 |
| O3 | C9 | 1.398583 |
| O4 | C9 | 1.398580 |
| O4 | C12 | 1.417231 |
| O5 | C19 | 1.359704 |
| O5 | C22 | 1.366644 |
| N6 | C11 | 1.438555 |
| N6 | C20 | 1.336135 |
| N6 | N7 | 1.334197 |
| N7 | C21 | 1.307629 |
| N8 | C21 | 1.347450 |
| N8 | C20 | 1.309817 |
| C9 | C13 | 1.522857 |
| C9 | C11 | 1.542124 |
| C10 | H28 | 1.091570 |
| C10 | C12 | 1.518596 |
| C10 | C14 | 1.515711 |
| C11 | H29 | 1.089622 |
| C11 | H30 | 1.089075 |
| C12 | H31 | 1.095241 |
| C12 | H32 | 1.090315 |
| C13 | C16 | 1.392624 |
| C13 | C15 | 1.393529 |
| C14 | H35 | 1.090792 |
| C14 | H33 | 1.091715 |
| C14 | H34 | 1.090557 |
| C15 | C17 | 1.384844 |
| C16 | C18 | 1.384182 |
| C16 | H36 | 1.080620 |
| C17 | C19 | 1.386195 |
| C17 | H37 | 1.082072 |
| C18 | C19 | 1.387124 |
| C18 | H38 | 1.081927 |
| C20 | H39 | 1.078835 |
| C21 | H40 | 1.078909 |
| C22 | C24 | 1.388715 |
| C22 | C23 | 1.386969 |
| C23 | H41 | 1.082433 |
| C23 | C25 | 1.385466 |
| C24 | C26 | 1.385825 |
| C24 | H42 | 1.082485 |
| C25 | H43 | 1.081429 |
| C25 | C27 | 1.385569 |
| C26 | H44 | 1.081350 |
| C26 | C27 | 1.386134 |
Solvation input
| CPCM Dielectric | -0.02949675Eh |
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 | -2044.69608701 | Eh |
| Nuclear Repulsion | 2753.13634891 | Eh |
| Electronic Energy | -4797.83243592 | Eh |
| One Electron Energy | -8277.11435081 | Eh |
| Two Electron Energy | 3479.28191489 | Eh |
| Potential Energy | -4083.40111787 | Eh |
| Kinetic Energy | 2038.70503086 | Eh |
| Virial Ratio | 2.00293866 | |
| Dispersion correction | -0.025395001 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.42064 | -21.41424 | 1.00640 |
| y | -2.80725 | 1.20855 | -1.59871 |
| z | -7.05885 | 6.79960 | -0.25925 |
| μ [Debye] | 4.84672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69608701 | Eh |
| Final Single Point Energy | -2044.72148201 | |
| CPCM Dielectric | -0.02949675 | Eh |
| Nuclear Repulsion | 2753.13634891 | Eh |
| Dispersion correction | -0.025395001 | Eh |
Report data
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