GENERAL INFO
| Title: | difenoconazole_RS_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209859 |
| 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 | 1.734052 |
| Cl2 | C27 | 1.732308 |
| O3 | C10 | 1.424215 |
| O3 | C9 | 1.391986 |
| O4 | C12 | 1.417450 |
| O4 | C9 | 1.404229 |
| O5 | C22 | 1.366652 |
| O5 | C19 | 1.360765 |
| N6 | C11 | 1.438061 |
| N6 | C20 | 1.335767 |
| N6 | N7 | 1.335094 |
| N7 | C21 | 1.308147 |
| N8 | C21 | 1.348427 |
| N8 | C20 | 1.310473 |
| C9 | C11 | 1.537285 |
| C9 | C13 | 1.524599 |
| C10 | C12 | 1.517463 |
| C10 | C14 | 1.506794 |
| C10 | H28 | 1.097569 |
| C11 | H29 | 1.089137 |
| C11 | H30 | 1.088085 |
| C12 | H31 | 1.096511 |
| C12 | H32 | 1.090479 |
| C13 | C15 | 1.394304 |
| C13 | C16 | 1.391451 |
| C14 | H33 | 1.090748 |
| C14 | H35 | 1.090479 |
| C14 | H34 | 1.090248 |
| C15 | C17 | 1.384669 |
| C16 | C18 | 1.384662 |
| C16 | H36 | 1.081070 |
| C17 | C19 | 1.386397 |
| C17 | H37 | 1.082118 |
| C18 | C19 | 1.387066 |
| C18 | H38 | 1.081919 |
| C20 | H39 | 1.078643 |
| C21 | H40 | 1.079012 |
| C22 | C24 | 1.388764 |
| C22 | C23 | 1.386827 |
| C23 | C25 | 1.385696 |
| C23 | H41 | 1.082230 |
| C24 | C26 | 1.385734 |
| C24 | H42 | 1.082318 |
| C25 | C27 | 1.385476 |
| C25 | H43 | 1.081388 |
| C26 | C27 | 1.385965 |
| C26 | H44 | 1.081298 |
Solvation input
| CPCM Dielectric | -0.02861994Eh |
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 | -2044.69941219 | Eh |
| Nuclear Repulsion | 2692.02174088 | Eh |
| Electronic Energy | -4736.72115307 | Eh |
| One Electron Energy | -8154.45023007 | Eh |
| Two Electron Energy | 3417.72907700 | Eh |
| Potential Energy | -4083.39854660 | Eh |
| Kinetic Energy | 2038.69913441 | Eh |
| Virial Ratio | 2.00294319 | |
| Dispersion correction | -0.024381910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.71646 | -27.42191 | -0.70545 |
| y | -1.29049 | 2.39923 | 1.10875 |
| z | -10.40313 | 9.68545 | -0.71768 |
| μ [Debye] | 3.80594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69941219 | Eh |
| Final Single Point Energy | -2044.7237941 | |
| CPCM Dielectric | -0.02861994 | Eh |
| Nuclear Repulsion | 2692.02174088 | Eh |
| Dispersion correction | -0.024381910 | Eh |
Report data
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