GENERAL INFO
| Title: | difenoconazole_RR_CONF129_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466411 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734534 |
| Cl2 | C27 | 1.732328 |
| O3 | C9 | 1.400566 |
| O3 | C10 | 1.436598 |
| O4 | C9 | 1.395713 |
| O4 | C12 | 1.418336 |
| O5 | C22 | 1.373593 |
| O5 | C19 | 1.360675 |
| N6 | N7 | 1.345256 |
| N6 | C11 | 1.446512 |
| N6 | C20 | 1.313723 |
| N7 | C21 | 1.293626 |
| N8 | H45 | 1.014230 |
| N8 | C21 | 1.356008 |
| N8 | C20 | 1.324698 |
| C9 | C11 | 1.537145 |
| C9 | C13 | 1.525924 |
| C10 | H28 | 1.093900 |
| C10 | C14 | 1.508165 |
| C10 | C12 | 1.522847 |
| C11 | H29 | 1.086547 |
| C11 | H30 | 1.088796 |
| C12 | H32 | 1.096333 |
| C12 | H31 | 1.088240 |
| C13 | C15 | 1.395513 |
| C13 | C16 | 1.390625 |
| C14 | H33 | 1.090575 |
| C14 | H35 | 1.090710 |
| C14 | H34 | 1.089802 |
| C15 | C17 | 1.382770 |
| C16 | C18 | 1.385359 |
| C16 | H36 | 1.080223 |
| C17 | C19 | 1.388389 |
| C17 | H37 | 1.082125 |
| C18 | C19 | 1.386684 |
| C18 | H38 | 1.081374 |
| C20 | H39 | 1.077418 |
| C21 | H40 | 1.076845 |
| C22 | C23 | 1.388064 |
| C22 | C24 | 1.385365 |
| C23 | H41 | 1.082575 |
| C23 | C25 | 1.385548 |
| C24 | H42 | 1.082186 |
| C24 | C26 | 1.386502 |
| C25 | C27 | 1.386717 |
| C25 | H43 | 1.081275 |
| C26 | C27 | 1.385358 |
| C26 | H44 | 1.081361 |
Solvation input
| CPCM Dielectric | -0.12171270Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2045.14239656 | Eh |
| Nuclear Repulsion | 2777.32865216 | Eh |
| Electronic Energy | -4822.47104871 | Eh |
| One Electron Energy | -8302.39529313 | Eh |
| Two Electron Energy | 3479.92424441 | Eh |
| Potential Energy | -4084.15670283 | Eh |
| Kinetic Energy | 2039.01430628 | Eh |
| Virial Ratio | 2.00300542 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.09245 | 16.19708 | -6.89536 |
| y | -9.57878 | 12.75322 | 3.17444 |
| z | -13.31152 | 9.77873 | -3.53279 |
| μ [Debye] | 21.28195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14239656 | Eh |
| Dispersion correction | -0.02537981 | Eh |
| Final Single Point Energy | -2045.16777637 | Eh |
| CPCM Dielectric | -0.1217127 | Eh |
| Nuclear Repulsion | 2777.32865216 | Eh |
Report data
This HTML file
