GENERAL INFO
| Title: | difenoconazole_RR_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210179 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731147 |
| Cl2 | C27 | 1.732590 |
| O3 | C10 | 1.431376 |
| O3 | C9 | 1.402208 |
| O4 | C12 | 1.413904 |
| O4 | C9 | 1.388985 |
| O5 | C22 | 1.366176 |
| O5 | C19 | 1.364393 |
| N6 | C11 | 1.438048 |
| N6 | C20 | 1.335720 |
| N6 | N7 | 1.334809 |
| N7 | C21 | 1.307685 |
| N8 | C21 | 1.347919 |
| N8 | C20 | 1.309645 |
| C9 | C11 | 1.531499 |
| C9 | C13 | 1.530468 |
| C10 | C12 | 1.531462 |
| C10 | C14 | 1.510505 |
| C10 | H28 | 1.093889 |
| C11 | H29 | 1.090545 |
| C11 | H30 | 1.089179 |
| C12 | H32 | 1.097399 |
| C12 | H31 | 1.089148 |
| C13 | C16 | 1.394746 |
| C13 | C15 | 1.392593 |
| C14 | H35 | 1.091514 |
| C14 | H33 | 1.091005 |
| C14 | H34 | 1.090343 |
| C15 | C17 | 1.388176 |
| C16 | C18 | 1.381679 |
| C16 | H36 | 1.081083 |
| C17 | C19 | 1.382314 |
| C17 | H37 | 1.081966 |
| C18 | C19 | 1.387236 |
| C18 | H38 | 1.082235 |
| C20 | H39 | 1.078667 |
| C21 | H40 | 1.079045 |
| C22 | C23 | 1.389109 |
| C22 | C24 | 1.387145 |
| C23 | C25 | 1.385729 |
| C23 | H41 | 1.082580 |
| C24 | C26 | 1.385542 |
| C24 | H42 | 1.082342 |
| C25 | C27 | 1.385881 |
| C25 | H43 | 1.081480 |
| C26 | C27 | 1.385747 |
| C26 | H44 | 1.081447 |
Solvation input
| CPCM Dielectric | -0.02900915Eh |
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 | -2044.69555702 | Eh |
| Nuclear Repulsion | 2779.09987764 | Eh |
| Electronic Energy | -4823.79543465 | Eh |
| One Electron Energy | -8329.44412435 | Eh |
| Two Electron Energy | 3505.64868970 | Eh |
| Potential Energy | -4083.40487972 | Eh |
| Kinetic Energy | 2038.70932270 | Eh |
| Virial Ratio | 2.00293629 | |
| Dispersion correction | -0.025836037 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.74433 | -21.40155 | 1.34278 |
| y | -14.39292 | 12.02797 | -2.36495 |
| z | 5.27197 | -4.66312 | 0.60885 |
| μ [Debye] | 7.08371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69555702 | Eh |
| Final Single Point Energy | -2044.72139305 | |
| CPCM Dielectric | -0.02900915 | Eh |
| Nuclear Repulsion | 2779.09987764 | Eh |
| Dispersion correction | -0.025836037 | Eh |
Report data
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