GENERAL INFO
| Title: | difenoconazole_RR_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466262 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734663 |
| Cl2 | C27 | 1.731649 |
| O3 | C9 | 1.400161 |
| O3 | C10 | 1.435960 |
| O4 | C12 | 1.416046 |
| O4 | C9 | 1.388629 |
| O5 | C19 | 1.354754 |
| O5 | C22 | 1.372103 |
| N6 | C20 | 1.323593 |
| N6 | C11 | 1.449131 |
| N6 | N7 | 1.336266 |
| N7 | H45 | 1.016190 |
| N7 | C21 | 1.319914 |
| N8 | C20 | 1.322169 |
| N8 | C21 | 1.321947 |
| C9 | C11 | 1.530319 |
| C9 | C13 | 1.524720 |
| C10 | C12 | 1.527956 |
| C10 | H28 | 1.093935 |
| C10 | C14 | 1.509327 |
| C11 | H29 | 1.089803 |
| C11 | H30 | 1.087909 |
| C12 | H32 | 1.096225 |
| C12 | H31 | 1.088850 |
| C13 | C15 | 1.392728 |
| C13 | C16 | 1.393994 |
| C14 | H33 | 1.091337 |
| C14 | H34 | 1.090883 |
| C14 | H35 | 1.090201 |
| C15 | C17 | 1.387079 |
| C16 | C18 | 1.380382 |
| C16 | H36 | 1.080881 |
| C17 | H37 | 1.081744 |
| C17 | C19 | 1.387452 |
| C18 | C19 | 1.388924 |
| C18 | H38 | 1.082214 |
| C20 | H39 | 1.078946 |
| C21 | H40 | 1.078428 |
| C22 | C23 | 1.387913 |
| C22 | C24 | 1.384486 |
| C23 | H41 | 1.082900 |
| C23 | C25 | 1.385184 |
| C24 | H42 | 1.082447 |
| C24 | C26 | 1.386832 |
| C25 | C27 | 1.386898 |
| C25 | H43 | 1.081567 |
| C26 | C27 | 1.385377 |
| C26 | H44 | 1.081563 |
Solvation input
| CPCM Dielectric | -0.10378365Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13920285 | Eh |
| Nuclear Repulsion | 2737.33170689 | Eh |
| Electronic Energy | -4782.47090974 | Eh |
| One Electron Energy | -8220.83316941 | Eh |
| Two Electron Energy | 3438.36225968 | Eh |
| Potential Energy | -4084.17017081 | Eh |
| Kinetic Energy | 2039.03096796 | Eh |
| Virial Ratio | 2.00299566 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.34471 | -20.99898 | 8.34573 |
| y | -1.86568 | 0.40157 | -1.46412 |
| z | -20.04971 | 19.32025 | -0.72946 |
| μ [Debye] | 21.61678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13920285 | Eh |
| Dispersion correction | -0.02527177 | Eh |
| Final Single Point Energy | -2045.16447462 | Eh |
| CPCM Dielectric | -0.10378365 | Eh |
| Nuclear Repulsion | 2737.33170689 | Eh |
Report data
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