GENERAL INFO
| Title: | difenoconazole_RR_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210053 |
| 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 | 1.730294 |
| Cl2 | C27 | 1.731688 |
| O3 | C10 | 1.429669 |
| O3 | C9 | 1.392914 |
| O4 | C12 | 1.417478 |
| O4 | C9 | 1.402099 |
| O5 | C22 | 1.374065 |
| O5 | C19 | 1.362984 |
| N6 | C11 | 1.438002 |
| N6 | N7 | 1.335719 |
| N6 | C20 | 1.334229 |
| N7 | C21 | 1.306573 |
| N8 | C21 | 1.346547 |
| N8 | C20 | 1.309463 |
| C9 | C11 | 1.533087 |
| C9 | C13 | 1.530253 |
| C10 | C12 | 1.535901 |
| C10 | C14 | 1.512324 |
| C10 | H28 | 1.092418 |
| C11 | H29 | 1.089586 |
| C11 | H30 | 1.089169 |
| C12 | H32 | 1.095842 |
| C12 | H31 | 1.088872 |
| C13 | C16 | 1.395431 |
| C13 | C15 | 1.393331 |
| C14 | H35 | 1.091224 |
| C14 | H33 | 1.090800 |
| C14 | H34 | 1.089436 |
| C15 | C17 | 1.388763 |
| C16 | C18 | 1.380949 |
| C16 | H36 | 1.081199 |
| C17 | C19 | 1.385295 |
| C17 | H37 | 1.081502 |
| C18 | C19 | 1.387415 |
| C18 | H38 | 1.081762 |
| C20 | H39 | 1.078911 |
| C21 | H40 | 1.078690 |
| C22 | C24 | 1.388446 |
| C22 | C23 | 1.385327 |
| C23 | C25 | 1.386710 |
| C23 | H41 | 1.081915 |
| C24 | C26 | 1.385201 |
| C24 | H42 | 1.082363 |
| C25 | C27 | 1.385203 |
| C25 | H43 | 1.081160 |
| C26 | C27 | 1.386809 |
| C26 | H44 | 1.081126 |
Solvation input
| CPCM Dielectric | -0.03818188Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68574920 | Eh |
| Nuclear Repulsion | 2805.76125849 | Eh |
| Electronic Energy | -4850.44700769 | Eh |
| One Electron Energy | -8382.64525177 | Eh |
| Two Electron Energy | 3532.19824408 | Eh |
| Potential Energy | -4083.39160454 | Eh |
| Kinetic Energy | 2038.70585534 | Eh |
| Virial Ratio | 2.00293318 | |
| Dispersion correction | -0.026444327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.69145 | -22.98449 | 0.70696 |
| y | -8.47281 | 6.37081 | -2.10200 |
| z | -7.24708 | 5.37377 | -1.87331 |
| μ [Debye] | 7.37887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6857492 | Eh |
| Final Single Point Energy | -2044.71219352 | |
| CPCM Dielectric | -0.03818188 | Eh |
| Nuclear Repulsion | 2805.76125849 | Eh |
| Dispersion correction | -0.026444327 | Eh |
Report data
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