GENERAL INFO
| Title: | metconazole_cis_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207774 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734554 |
| O2 | C6 | 1.409733 |
| O2 | H38 | 0.968437 |
| N3 | C11 | 1.449843 |
| N3 | N4 | 1.335334 |
| N3 | C16 | 1.331782 |
| N4 | C21 | 1.311128 |
| N5 | C21 | 1.343769 |
| N5 | C16 | 1.314553 |
| C6 | C7 | 1.564665 |
| C6 | C8 | 1.544813 |
| C6 | C11 | 1.534224 |
| C7 | C9 | 1.539478 |
| C7 | C13 | 1.532046 |
| C7 | C14 | 1.526698 |
| C8 | C10 | 1.539731 |
| C8 | C12 | 1.531445 |
| C8 | H23 | 1.093802 |
| C9 | C10 | 1.533413 |
| C9 | H24 | 1.091350 |
| C9 | H25 | 1.091050 |
| C10 | H26 | 1.091366 |
| C10 | H27 | 1.090148 |
| C11 | H29 | 1.089506 |
| C11 | H28 | 1.088228 |
| C12 | C15 | 1.502902 |
| C12 | H30 | 1.094648 |
| C12 | H31 | 1.090649 |
| C13 | H34 | 1.091710 |
| C13 | H32 | 1.091676 |
| C13 | H33 | 1.091005 |
| C14 | H37 | 1.092702 |
| C14 | H36 | 1.090557 |
| C14 | H35 | 1.090090 |
| C15 | C17 | 1.394121 |
| C15 | C18 | 1.391711 |
| C16 | H39 | 1.078728 |
| C17 | C19 | 1.385514 |
| C17 | H40 | 1.083858 |
| C18 | C20 | 1.388311 |
| C18 | H41 | 1.083271 |
| C19 | C22 | 1.386611 |
| C19 | H42 | 1.081875 |
| C20 | C22 | 1.384568 |
| C20 | H43 | 1.081773 |
| C21 | H44 | 1.078851 |
Solvation input
| CPCM Dielectric | -0.02293926Eh |
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 | -1360.85430499 | Eh |
| Nuclear Repulsion | 2021.53098593 | Eh |
| Electronic Energy | -3382.38529093 | Eh |
| One Electron Energy | -5875.30353020 | Eh |
| Two Electron Energy | 2492.91823928 | Eh |
| Potential Energy | -2716.99830788 | Eh |
| Kinetic Energy | 1356.14400288 | Eh |
| Virial Ratio | 2.00347331 | |
| Dispersion correction | -0.026538928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.15304 | 36.28370 | -0.86934 |
| y | 1.63090 | -0.97940 | 0.65150 |
| z | 3.64410 | -2.27725 | 1.36686 |
| μ [Debye] | 4.43798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85430499 | Eh |
| Final Single Point Energy | -1360.88084392 | |
| CPCM Dielectric | -0.02293926 | Eh |
| Nuclear Repulsion | 2021.53098593 | Eh |
| Dispersion correction | -0.026538928 | Eh |
Report data
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