GENERAL INFO
| Title: | triticonazole_Z_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205580 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.732938 |
| O2 | C7 | 1.400425 |
| O2 | H35 | 0.962898 |
| N3 | C11 | 1.440886 |
| N3 | N4 | 1.334824 |
| N3 | C16 | 1.334302 |
| N4 | C19 | 1.308522 |
| N5 | C19 | 1.346551 |
| N5 | C16 | 1.312757 |
| C6 | C7 | 1.554456 |
| C6 | C8 | 1.539546 |
| C6 | C12 | 1.529498 |
| C6 | C13 | 1.524650 |
| C7 | C11 | 1.549879 |
| C7 | C9 | 1.508253 |
| C8 | C10 | 1.543057 |
| C8 | H24 | 1.091878 |
| C8 | H23 | 1.090573 |
| C9 | C10 | 1.503568 |
| C9 | C14 | 1.333469 |
| C10 | H26 | 1.092590 |
| C10 | H25 | 1.091762 |
| C11 | H28 | 1.091479 |
| C11 | H27 | 1.087980 |
| C12 | H31 | 1.091672 |
| C12 | H29 | 1.091438 |
| C12 | H30 | 1.090700 |
| C13 | H34 | 1.093282 |
| C13 | H32 | 1.091564 |
| C13 | H33 | 1.090923 |
| C14 | C15 | 1.463778 |
| C14 | H36 | 1.085106 |
| C15 | C18 | 1.398233 |
| C15 | C17 | 1.396798 |
| C16 | H37 | 1.077883 |
| C17 | C20 | 1.385839 |
| C17 | H38 | 1.080756 |
| C18 | C21 | 1.384110 |
| C18 | H39 | 1.083203 |
| C19 | H40 | 1.078969 |
| C20 | C22 | 1.385312 |
| C20 | H41 | 1.081675 |
| C21 | C22 | 1.386481 |
| C21 | H42 | 1.081633 |
Solvation input
| CPCM Dielectric | -0.03008316Eh |
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 | -1359.62556617 | Eh |
| Nuclear Repulsion | 1959.26125994 | Eh |
| Electronic Energy | -3318.88682611 | Eh |
| One Electron Energy | -5750.04234421 | Eh |
| Two Electron Energy | 2431.15551810 | Eh |
| Potential Energy | -2714.61756144 | Eh |
| Kinetic Energy | 1354.99199527 | Eh |
| Virial Ratio | 2.00341963 | |
| Dispersion correction | -0.024302392 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.55209 | 33.66021 | -2.89188 |
| y | 14.98649 | -13.49119 | 1.49530 |
| z | -0.13004 | 0.12489 | -0.00515 |
| μ [Debye] | 8.27508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62556617 | Eh |
| Final Single Point Energy | -1359.64986856 | |
| CPCM Dielectric | -0.03008316 | Eh |
| Nuclear Repulsion | 1959.26125994 | Eh |
| Dispersion correction | -0.024302392 | Eh |
Report data
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