GENERAL INFO
| Title: | difenoconazole_RS_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209949 |
| 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 | 1.733826 |
| Cl2 | C27 | 1.732569 |
| O3 | C10 | 1.431529 |
| O3 | C9 | 1.400964 |
| O4 | C12 | 1.415193 |
| O4 | C9 | 1.390301 |
| O5 | C22 | 1.365070 |
| O5 | C19 | 1.364101 |
| N6 | C11 | 1.440209 |
| N6 | C20 | 1.335736 |
| N6 | N7 | 1.334841 |
| N7 | C21 | 1.307054 |
| N8 | C21 | 1.347820 |
| N8 | C20 | 1.311026 |
| C9 | C11 | 1.534061 |
| C9 | C13 | 1.527095 |
| C10 | C12 | 1.527626 |
| C10 | C14 | 1.512434 |
| C10 | H28 | 1.093050 |
| C11 | H30 | 1.089829 |
| C11 | H29 | 1.087415 |
| C12 | H32 | 1.095646 |
| C12 | H31 | 1.089766 |
| C13 | C15 | 1.393917 |
| C13 | C16 | 1.391404 |
| C14 | H35 | 1.091718 |
| C14 | H33 | 1.090958 |
| C14 | H34 | 1.090956 |
| C15 | C17 | 1.384607 |
| C16 | C18 | 1.383944 |
| C16 | H36 | 1.080589 |
| C17 | C19 | 1.386865 |
| C17 | H37 | 1.082633 |
| C18 | C19 | 1.383064 |
| C18 | H38 | 1.081922 |
| C20 | H39 | 1.078280 |
| C21 | H40 | 1.078904 |
| C22 | C23 | 1.389222 |
| C22 | C24 | 1.387702 |
| C23 | C25 | 1.386145 |
| C23 | H41 | 1.082279 |
| C24 | C26 | 1.384860 |
| C24 | H42 | 1.081828 |
| C25 | C27 | 1.385424 |
| C25 | H43 | 1.081412 |
| C26 | C27 | 1.385496 |
| C26 | H44 | 1.081187 |
Solvation input
| CPCM Dielectric | -0.02711176Eh |
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 | -2044.69661080 | Eh |
| Nuclear Repulsion | 2787.83600261 | Eh |
| Electronic Energy | -4832.53261340 | Eh |
| One Electron Energy | -8346.70369548 | Eh |
| Two Electron Energy | 3514.17108208 | Eh |
| Potential Energy | -4083.41474215 | Eh |
| Kinetic Energy | 2038.71813135 | Eh |
| Virial Ratio | 2.00293247 | |
| Dispersion correction | -0.026031653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.83877 | -31.58874 | 2.25003 |
| y | -0.16312 | 1.51739 | 1.35427 |
| z | -10.36772 | 9.64316 | -0.72456 |
| μ [Debye] | 6.92455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6966108 | Eh |
| Final Single Point Energy | -2044.72264245 | |
| CPCM Dielectric | -0.02711176 | Eh |
| Nuclear Repulsion | 2787.83600261 | Eh |
| Dispersion correction | -0.026031653 | Eh |
Report data
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