GENERAL INFO
| Title: | difenoconazole_RS_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438259 |
| 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 | 1.732562 |
| Cl2 | C27 | 1.732469 |
| O3 | C10 | 1.423202 |
| O3 | C9 | 1.388362 |
| O4 | C9 | 1.400602 |
| O4 | C12 | 1.420654 |
| O5 | C19 | 1.364007 |
| O5 | C22 | 1.365714 |
| N6 | N7 | 1.334443 |
| N6 | C20 | 1.335751 |
| N6 | C11 | 1.439921 |
| N7 | C21 | 1.307092 |
| N8 | C21 | 1.347712 |
| N8 | C20 | 1.310738 |
| C9 | C11 | 1.532939 |
| C9 | C13 | 1.527568 |
| C10 | C14 | 1.508021 |
| C10 | H28 | 1.096125 |
| C10 | C12 | 1.537404 |
| C11 | H30 | 1.087063 |
| C11 | H29 | 1.089871 |
| C12 | H31 | 1.092352 |
| C12 | H32 | 1.092955 |
| C13 | C15 | 1.392243 |
| C13 | C16 | 1.392023 |
| C14 | H34 | 1.091072 |
| C14 | H35 | 1.090278 |
| C14 | H33 | 1.090505 |
| C15 | C17 | 1.385520 |
| C16 | H36 | 1.080673 |
| C16 | C18 | 1.383190 |
| C17 | C19 | 1.384472 |
| C17 | H37 | 1.081786 |
| C18 | H38 | 1.081981 |
| C18 | C19 | 1.385951 |
| C20 | H39 | 1.078285 |
| C21 | H40 | 1.079019 |
| C22 | C23 | 1.387518 |
| C22 | C24 | 1.388919 |
| C23 | C25 | 1.385232 |
| C23 | H41 | 1.082118 |
| C24 | H42 | 1.082084 |
| C24 | C26 | 1.385788 |
| C25 | H43 | 1.081361 |
| C25 | C27 | 1.385505 |
| C26 | C27 | 1.385450 |
| C26 | H44 | 1.081228 |
Solvation input
| CPCM Dielectric | -0.02771213Eh |
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 | -2044.69754880 | Eh |
| Nuclear Repulsion | 2784.64304423 | Eh |
| Electronic Energy | -4829.34059303 | Eh |
| One Electron Energy | -8340.23928104 | Eh |
| Two Electron Energy | 3510.89868801 | Eh |
| Potential Energy | -4083.41600674 | Eh |
| Kinetic Energy | 2038.71845794 | Eh |
| Virial Ratio | 2.00293277 | |
| Dispersion correction | -0.025861675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.87124 | -25.13337 | 1.73787 |
| y | 9.18731 | -7.37379 | 1.81352 |
| z | 9.01218 | -8.35285 | 0.65933 |
| μ [Debye] | 6.60072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6975488 | Eh |
| Final Single Point Energy | -2044.72341048 | |
| CPCM Dielectric | -0.02771213 | Eh |
| Nuclear Repulsion | 2784.64304423 | Eh |
| Dispersion correction | -0.025861675 | Eh |
Report data
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