GENERAL INFO
| Title: | metconazole_cis_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207778 |
| 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 | 1.734515 |
| O2 | C6 | 1.410572 |
| O2 | H38 | 0.967455 |
| N3 | C11 | 1.447578 |
| N3 | N4 | 1.336199 |
| N3 | C16 | 1.332617 |
| N4 | C21 | 1.312197 |
| N5 | C21 | 1.344312 |
| N5 | C16 | 1.314405 |
| C6 | C8 | 1.561626 |
| C6 | C7 | 1.557061 |
| C6 | C11 | 1.534218 |
| C7 | C13 | 1.533289 |
| C7 | C9 | 1.531716 |
| C7 | C14 | 1.524262 |
| C8 | C10 | 1.547418 |
| C8 | C12 | 1.535930 |
| C8 | H23 | 1.095295 |
| C9 | C10 | 1.527024 |
| C9 | H25 | 1.092939 |
| C9 | H24 | 1.092302 |
| C10 | H27 | 1.091208 |
| C10 | H26 | 1.090939 |
| C11 | H28 | 1.091872 |
| C11 | H29 | 1.087239 |
| C12 | C15 | 1.503627 |
| C12 | H30 | 1.091949 |
| C12 | H31 | 1.091784 |
| C13 | H32 | 1.091792 |
| C13 | H34 | 1.091714 |
| C13 | H33 | 1.091679 |
| C14 | H36 | 1.092828 |
| C14 | H37 | 1.092435 |
| C14 | H35 | 1.088916 |
| C15 | C18 | 1.393899 |
| C15 | C17 | 1.391766 |
| C16 | H39 | 1.078696 |
| C17 | C19 | 1.388144 |
| C17 | H40 | 1.083201 |
| C18 | C20 | 1.385603 |
| C18 | H41 | 1.084097 |
| C19 | C22 | 1.384450 |
| C19 | H42 | 1.081759 |
| C20 | C22 | 1.386440 |
| C20 | H43 | 1.081769 |
| C21 | H44 | 1.078831 |
Solvation input
| CPCM Dielectric | -0.02477364Eh |
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 | -1360.85459641 | Eh |
| Nuclear Repulsion | 1995.06013053 | Eh |
| Electronic Energy | -3355.91472694 | Eh |
| One Electron Energy | -5822.28392684 | Eh |
| Two Electron Energy | 2466.36919990 | Eh |
| Potential Energy | -2716.97581107 | Eh |
| Kinetic Energy | 1356.12121466 | Eh |
| Virial Ratio | 2.00349038 | |
| Dispersion correction | -0.025904414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.44339 | 36.86732 | -1.57607 |
| y | -2.29590 | 2.02202 | -0.27389 |
| z | -2.14127 | 3.08440 | 0.94313 |
| μ [Debye] | 4.72017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85459641 | Eh |
| Final Single Point Energy | -1360.88050082 | |
| CPCM Dielectric | -0.02477364 | Eh |
| Nuclear Repulsion | 1995.06013053 | Eh |
| Dispersion correction | -0.025904414 | Eh |
Report data
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