GENERAL INFO
| Title: | difenoconazole_RR_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438496 |
| 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 | 1.733651 |
| Cl2 | C27 | 1.731961 |
| O3 | C10 | 1.424934 |
| O3 | C9 | 1.393566 |
| O4 | C9 | 1.392886 |
| O4 | C12 | 1.415457 |
| O5 | C22 | 1.368687 |
| O5 | C19 | 1.360490 |
| N6 | C20 | 1.335594 |
| N6 | N7 | 1.334943 |
| N6 | C11 | 1.438046 |
| N7 | C21 | 1.307099 |
| N8 | C21 | 1.348611 |
| N8 | C20 | 1.310614 |
| C9 | C11 | 1.529500 |
| C9 | C13 | 1.528772 |
| C10 | C14 | 1.512368 |
| C10 | H28 | 1.093286 |
| C10 | C12 | 1.535521 |
| C11 | H29 | 1.089422 |
| C11 | H30 | 1.088770 |
| C12 | H31 | 1.089594 |
| C12 | H32 | 1.096467 |
| C13 | C15 | 1.393095 |
| C13 | C16 | 1.393113 |
| C14 | H33 | 1.090240 |
| C14 | H35 | 1.091342 |
| C14 | H34 | 1.091455 |
| C15 | C17 | 1.386778 |
| C16 | C18 | 1.382360 |
| C16 | H36 | 1.081350 |
| C17 | H37 | 1.082026 |
| C17 | C19 | 1.387200 |
| C18 | H38 | 1.082084 |
| C18 | C19 | 1.386117 |
| C20 | H39 | 1.078437 |
| C21 | H40 | 1.079173 |
| C22 | C24 | 1.385839 |
| C22 | C23 | 1.388821 |
| C23 | H41 | 1.082658 |
| C23 | C25 | 1.385060 |
| C24 | C26 | 1.386502 |
| C24 | H42 | 1.082308 |
| C25 | H43 | 1.081408 |
| C25 | C27 | 1.386658 |
| C26 | C27 | 1.385359 |
| C26 | H44 | 1.081465 |
Solvation input
| CPCM Dielectric | -0.02931229Eh |
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 | -2044.69835967 | Eh |
| Nuclear Repulsion | 2718.69707320 | Eh |
| Electronic Energy | -4763.39543287 | Eh |
| One Electron Energy | -8207.66467437 | Eh |
| Two Electron Energy | 3444.26924150 | Eh |
| Potential Energy | -4083.40858020 | Eh |
| Kinetic Energy | 2038.71022053 | Eh |
| Virial Ratio | 2.00293722 | |
| Dispersion correction | -0.024724680 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.28302 | -27.03578 | -0.75276 |
| y | -4.37134 | 2.74670 | -1.62464 |
| z | -9.50898 | 8.61041 | -0.89857 |
| μ [Debye] | 5.09220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69835967 | Eh |
| Final Single Point Energy | -2044.72308435 | |
| CPCM Dielectric | -0.02931229 | Eh |
| Nuclear Repulsion | 2718.6970732 | Eh |
| Dispersion correction | -0.024724680 | Eh |
Report data
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