GENERAL INFO
| Title: | difenoconazole_RR_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210158 |
| 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 | 1.735931 |
| Cl2 | C27 | 1.732006 |
| O3 | C10 | 1.430701 |
| O3 | C9 | 1.399543 |
| O4 | C12 | 1.413326 |
| O4 | C9 | 1.394418 |
| O5 | C22 | 1.368938 |
| O5 | C19 | 1.359192 |
| N6 | C11 | 1.437618 |
| N6 | C20 | 1.335207 |
| N6 | N7 | 1.333573 |
| N7 | C21 | 1.308625 |
| N8 | C21 | 1.347389 |
| N8 | C20 | 1.310188 |
| C9 | C11 | 1.536696 |
| C9 | C13 | 1.529125 |
| C10 | C12 | 1.527117 |
| C10 | C14 | 1.510154 |
| C10 | H28 | 1.094509 |
| C11 | H30 | 1.089990 |
| C11 | H29 | 1.088199 |
| C12 | H32 | 1.097250 |
| C12 | H31 | 1.089286 |
| C13 | C16 | 1.393304 |
| C13 | C15 | 1.392381 |
| C14 | H33 | 1.091456 |
| C14 | H34 | 1.091122 |
| C14 | H35 | 1.090317 |
| C15 | C17 | 1.386910 |
| C16 | C18 | 1.381819 |
| C16 | H36 | 1.080204 |
| C17 | C19 | 1.387240 |
| C17 | H37 | 1.081708 |
| C18 | C19 | 1.386838 |
| C18 | H38 | 1.082169 |
| C20 | H39 | 1.079241 |
| C21 | H40 | 1.079077 |
| C22 | C24 | 1.388721 |
| C22 | C23 | 1.385570 |
| C23 | C25 | 1.386566 |
| C23 | H41 | 1.082306 |
| C24 | C26 | 1.385130 |
| C24 | H42 | 1.082595 |
| C25 | C27 | 1.385199 |
| C25 | H43 | 1.081367 |
| C26 | C27 | 1.386759 |
| C26 | H44 | 1.081429 |
Solvation input
| CPCM Dielectric | -0.03039072Eh |
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 | -2044.69714504 | Eh |
| Nuclear Repulsion | 2777.26915064 | Eh |
| Electronic Energy | -4821.96629568 | Eh |
| One Electron Energy | -8325.45865051 | Eh |
| Two Electron Energy | 3503.49235483 | Eh |
| Potential Energy | -4083.40169249 | Eh |
| Kinetic Energy | 2038.70454745 | Eh |
| Virial Ratio | 2.00293941 | |
| Dispersion correction | -0.025814170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.86001 | -25.23436 | 0.62565 |
| y | -7.10149 | 5.27946 | -1.82203 |
| z | 14.51156 | -14.79043 | -0.27888 |
| μ [Debye] | 4.94769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69714504 | Eh |
| Final Single Point Energy | -2044.72295921 | |
| CPCM Dielectric | -0.03039072 | Eh |
| Nuclear Repulsion | 2777.26915064 | Eh |
| Dispersion correction | -0.025814170 | Eh |
Report data
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