GENERAL INFO
| Title: | difenoconazole_RS_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209876 |
| 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 | 1.734222 |
| Cl2 | C27 | 1.732434 |
| O3 | C10 | 1.422095 |
| O3 | C9 | 1.390073 |
| O4 | C12 | 1.417160 |
| O4 | C9 | 1.403354 |
| O5 | C22 | 1.367089 |
| O5 | C19 | 1.361070 |
| N6 | C11 | 1.438371 |
| N6 | C20 | 1.335102 |
| N6 | N7 | 1.334944 |
| N7 | C21 | 1.307939 |
| N8 | C21 | 1.348403 |
| N8 | C20 | 1.310369 |
| C9 | C11 | 1.533468 |
| C9 | C13 | 1.526406 |
| C10 | C12 | 1.519172 |
| C10 | C14 | 1.505849 |
| C10 | H28 | 1.097636 |
| C11 | H30 | 1.089283 |
| C11 | H29 | 1.088655 |
| C12 | H31 | 1.095429 |
| C12 | H32 | 1.090765 |
| C13 | C15 | 1.394319 |
| C13 | C16 | 1.392240 |
| C14 | H33 | 1.090811 |
| C14 | H35 | 1.090370 |
| C14 | H34 | 1.090010 |
| C15 | C17 | 1.385536 |
| C16 | C18 | 1.383898 |
| C16 | H36 | 1.080671 |
| C17 | C19 | 1.385645 |
| C17 | H37 | 1.082100 |
| C18 | C19 | 1.387315 |
| C18 | H38 | 1.081978 |
| C20 | H39 | 1.078683 |
| C21 | H40 | 1.079154 |
| C22 | C24 | 1.388793 |
| C22 | C23 | 1.386246 |
| C23 | C25 | 1.386051 |
| C23 | H41 | 1.082130 |
| C24 | C26 | 1.385449 |
| C24 | H42 | 1.082304 |
| C25 | C27 | 1.385408 |
| C25 | H43 | 1.081210 |
| C26 | C27 | 1.386044 |
| C26 | H44 | 1.081384 |
Solvation input
| CPCM Dielectric | -0.02839242Eh |
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 | -2044.69972543 | Eh |
| Nuclear Repulsion | 2694.46921991 | Eh |
| Electronic Energy | -4739.16894534 | Eh |
| One Electron Energy | -8159.29054712 | Eh |
| Two Electron Energy | 3420.12160178 | Eh |
| Potential Energy | -4083.41466509 | Eh |
| Kinetic Energy | 2038.71493966 | Eh |
| Virial Ratio | 2.00293557 | |
| Dispersion correction | -0.024306496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.07809 | -27.71923 | -0.64114 |
| y | 3.92011 | -2.42698 | 1.49313 |
| z | 7.24226 | -7.49065 | -0.24839 |
| μ [Debye] | 4.17830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69972543 | Eh |
| Final Single Point Energy | -2044.72403193 | |
| CPCM Dielectric | -0.02839242 | Eh |
| Nuclear Repulsion | 2694.46921991 | Eh |
| Dispersion correction | -0.024306496 | Eh |
Report data
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