GENERAL INFO
| Title: | difenoconazole_RR_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465266 |
| 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 | 1.736397 |
| Cl2 | C27 | 1.731535 |
| O3 | C10 | 1.436382 |
| O3 | C9 | 1.399726 |
| O4 | C12 | 1.417912 |
| O4 | C9 | 1.390121 |
| O5 | C19 | 1.358958 |
| O5 | C22 | 1.374925 |
| N6 | C11 | 1.447568 |
| N6 | N7 | 1.336234 |
| N6 | C20 | 1.324588 |
| N7 | C21 | 1.317962 |
| N7 | H45 | 1.017101 |
| N8 | C21 | 1.324208 |
| N8 | C20 | 1.322916 |
| C9 | C11 | 1.533467 |
| C9 | C13 | 1.530024 |
| C10 | H28 | 1.092599 |
| C10 | C14 | 1.510425 |
| C10 | C12 | 1.531551 |
| C11 | H30 | 1.088648 |
| C11 | H29 | 1.090003 |
| C12 | H32 | 1.096034 |
| C12 | H31 | 1.088226 |
| C13 | C15 | 1.391559 |
| C13 | C16 | 1.396635 |
| C14 | H35 | 1.089816 |
| C14 | H33 | 1.090874 |
| C14 | H34 | 1.090624 |
| C15 | C17 | 1.390112 |
| C16 | H36 | 1.080859 |
| C16 | C18 | 1.378141 |
| C17 | C19 | 1.385303 |
| C17 | H37 | 1.081526 |
| C18 | C19 | 1.389314 |
| C18 | H38 | 1.081985 |
| C20 | H39 | 1.078569 |
| C21 | H40 | 1.078028 |
| C22 | C23 | 1.387471 |
| C22 | C24 | 1.384749 |
| C23 | C25 | 1.385243 |
| C23 | H41 | 1.082497 |
| C24 | H42 | 1.082112 |
| C24 | C26 | 1.386736 |
| C25 | H43 | 1.081272 |
| C25 | C27 | 1.386754 |
| C26 | H44 | 1.081359 |
| C26 | C27 | 1.385287 |
Solvation input
| CPCM Dielectric | -0.11666258Eh |
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 | -2045.12987041 | Eh |
| Nuclear Repulsion | 2817.09317136 | Eh |
| Electronic Energy | -4862.22304176 | Eh |
| One Electron Energy | -8379.82369266 | Eh |
| Two Electron Energy | 3517.60065089 | Eh |
| Potential Energy | -4084.14026771 | Eh |
| Kinetic Energy | 2039.01039731 | Eh |
| Virial Ratio | 2.00300120 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.78412 | -17.41903 | 7.36509 |
| y | 4.67829 | -4.72238 | -0.04409 |
| z | -22.23748 | 22.45553 | 0.21806 |
| μ [Debye] | 18.72911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.12987041 | Eh |
| Dispersion correction | -0.02676627 | Eh |
| Final Single Point Energy | -2045.15663668 | Eh |
| CPCM Dielectric | -0.11666258 | Eh |
| Nuclear Repulsion | 2817.09317136 | Eh |
Report data
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