GENERAL INFO
| Title: | triticonazole_E_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466030 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H21ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.412819 |
| O1 | H35 | 0.964399 |
| N2 | C14 | 1.312669 |
| N2 | C10 | 1.454354 |
| N2 | N3 | 1.342341 |
| N3 | C15 | 1.293834 |
| N4 | C14 | 1.325873 |
| N4 | H43 | 1.013881 |
| N4 | C15 | 1.355195 |
| C5 | C7 | 1.536611 |
| C5 | C6 | 1.570469 |
| C5 | C12 | 1.531729 |
| C5 | C11 | 1.523974 |
| C6 | C8 | 1.535167 |
| C6 | C10 | 1.535604 |
| C7 | H23 | 1.095345 |
| C7 | H24 | 1.091059 |
| C7 | C9 | 1.521495 |
| C8 | C9 | 1.510217 |
| C8 | C13 | 1.335849 |
| C9 | H25 | 1.090488 |
| C9 | H26 | 1.093669 |
| C10 | H27 | 1.086662 |
| C10 | H28 | 1.085523 |
| C11 | H31 | 1.090045 |
| C11 | H29 | 1.092130 |
| C11 | H30 | 1.089894 |
| C12 | H32 | 1.090687 |
| C12 | H33 | 1.091505 |
| C12 | H34 | 1.091961 |
| C13 | C16 | 1.474907 |
| C13 | H42 | 1.088138 |
| C14 | H36 | 1.077581 |
| C15 | H37 | 1.076870 |
| C16 | C18 | 1.395078 |
| C16 | C19 | 1.396442 |
| C17 | C21 | 1.385197 |
| C17 | C20 | 1.386488 |
| C17 | Cl22 | 1.732123 |
| C18 | C21 | 1.386923 |
| C18 | H38 | 1.080046 |
| C19 | C20 | 1.384918 |
| C19 | H39 | 1.083215 |
| C20 | H40 | 1.081769 |
| C21 | H41 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.09889097Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| Cl | 2.3800 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.06889510 | Eh |
| Nuclear Repulsion | 1999.40598317 | Eh |
| Electronic Energy | -3359.47487826 | Eh |
| One Electron Energy | -5808.56862103 | Eh |
| Two Electron Energy | 2449.09374276 | Eh |
| Potential Energy | -2715.35887998 | Eh |
| Kinetic Energy | 1355.28998488 | Eh |
| Virial Ratio | 2.00352612 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.14208 | 35.89311 | -1.24897 |
| y | -2.95881 | -0.67908 | -3.63789 |
| z | 0.01596 | 2.60741 | 2.62337 |
| μ [Debye] | 11.83404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.0688951 | Eh |
| Dispersion correction | -0.02548603 | Eh |
| Final Single Point Energy | -1360.09438113 | Eh |
| CPCM Dielectric | -0.09889097 | Eh |
| Nuclear Repulsion | 1999.40598317 | Eh |
Report data
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