GENERAL INFO
| Title: | difenoconazole_RS_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438305 |
| 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 | 1.732642 |
| Cl2 | C27 | 1.731966 |
| O3 | C9 | 1.401006 |
| O3 | C10 | 1.429279 |
| O4 | C9 | 1.396109 |
| O4 | C12 | 1.417667 |
| O5 | C19 | 1.360286 |
| O5 | C22 | 1.366039 |
| N6 | C20 | 1.336365 |
| N6 | N7 | 1.334928 |
| N6 | C11 | 1.439785 |
| N7 | C21 | 1.307474 |
| N8 | C21 | 1.348319 |
| N8 | C20 | 1.310644 |
| C9 | C11 | 1.535948 |
| C9 | C13 | 1.526943 |
| C10 | H28 | 1.092598 |
| C10 | C14 | 1.514002 |
| C10 | C12 | 1.523556 |
| C11 | H30 | 1.087029 |
| C11 | H29 | 1.090420 |
| C12 | H31 | 1.089650 |
| C12 | H32 | 1.095482 |
| C13 | C16 | 1.391942 |
| C13 | C15 | 1.392158 |
| C14 | H35 | 1.090486 |
| C14 | H34 | 1.092029 |
| C14 | H33 | 1.090930 |
| C15 | C17 | 1.386730 |
| C16 | C18 | 1.381964 |
| C16 | H36 | 1.080845 |
| C17 | H37 | 1.082097 |
| C17 | C19 | 1.387270 |
| C18 | H38 | 1.082057 |
| C18 | C19 | 1.385616 |
| C20 | H39 | 1.078663 |
| C21 | H40 | 1.079064 |
| C22 | C23 | 1.388665 |
| C22 | C24 | 1.387143 |
| C23 | H41 | 1.082521 |
| C23 | C25 | 1.385852 |
| C24 | H42 | 1.082416 |
| C24 | C26 | 1.385390 |
| C25 | H43 | 1.081448 |
| C25 | C27 | 1.386166 |
| C26 | H44 | 1.081533 |
| C26 | C27 | 1.385773 |
Solvation input
| CPCM Dielectric | -0.02952123Eh |
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 | -2044.69758682 | Eh |
| Nuclear Repulsion | 2756.96710584 | Eh |
| Electronic Energy | -4801.66469266 | Eh |
| One Electron Energy | -8285.14025862 | Eh |
| Two Electron Energy | 3483.47556596 | Eh |
| Potential Energy | -4083.39299449 | Eh |
| Kinetic Energy | 2038.69540767 | Eh |
| Virial Ratio | 2.00294413 | |
| Dispersion correction | -0.025118939 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.28631 | -29.69536 | 1.59096 |
| y | 0.53513 | 1.10366 | 1.63879 |
| z | 11.82260 | -10.74407 | 1.07853 |
| μ [Debye] | 6.42025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69758682 | Eh |
| Final Single Point Energy | -2044.72270576 | |
| CPCM Dielectric | -0.02952123 | Eh |
| Nuclear Repulsion | 2756.96710584 | Eh |
| Dispersion correction | -0.025118939 | Eh |
Report data
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