GENERAL INFO
| Title: | metconazole_trans_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207706 |
| 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 | 1.734390 |
| O2 | C6 | 1.418045 |
| O2 | H38 | 0.962932 |
| N3 | C11 | 1.448083 |
| N3 | C16 | 1.335627 |
| N3 | N4 | 1.334667 |
| N4 | C21 | 1.309787 |
| N5 | C21 | 1.346091 |
| N5 | C16 | 1.312596 |
| C6 | C8 | 1.565346 |
| C6 | C7 | 1.560765 |
| C6 | C11 | 1.536578 |
| C7 | C9 | 1.534739 |
| C7 | C14 | 1.531128 |
| C7 | C13 | 1.527696 |
| C8 | C10 | 1.540530 |
| C8 | C12 | 1.535400 |
| C8 | H23 | 1.093210 |
| C9 | C10 | 1.521260 |
| C9 | H24 | 1.093463 |
| C9 | H25 | 1.092261 |
| C10 | H26 | 1.093301 |
| C10 | H27 | 1.090224 |
| C11 | H28 | 1.090504 |
| C11 | H29 | 1.087423 |
| C12 | C15 | 1.504344 |
| C12 | H30 | 1.092680 |
| C12 | H31 | 1.092465 |
| C13 | H32 | 1.092309 |
| C13 | H33 | 1.092131 |
| C13 | H34 | 1.089794 |
| C14 | H37 | 1.091995 |
| C14 | H35 | 1.091155 |
| C14 | H36 | 1.090619 |
| C15 | C18 | 1.393821 |
| C15 | C17 | 1.390965 |
| C16 | H39 | 1.078886 |
| C17 | C19 | 1.388319 |
| C17 | H40 | 1.083319 |
| C18 | C20 | 1.385501 |
| C18 | H41 | 1.083817 |
| C19 | C22 | 1.384008 |
| C19 | H42 | 1.081777 |
| C20 | C22 | 1.386855 |
| C20 | H43 | 1.081817 |
| C21 | H44 | 1.079062 |
Solvation input
| CPCM Dielectric | -0.02574433Eh |
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 | -1360.85019008 | Eh |
| Nuclear Repulsion | 1950.73150265 | Eh |
| Electronic Energy | -3311.58169273 | Eh |
| One Electron Energy | -5733.27855195 | Eh |
| Two Electron Energy | 2421.69685922 | Eh |
| Potential Energy | -2716.97538917 | Eh |
| Kinetic Energy | 1356.12519909 | Eh |
| Virial Ratio | 2.00348418 | |
| Dispersion correction | -0.025389229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.77437 | 26.66578 | -0.10859 |
| y | -10.76876 | 11.09087 | 0.32211 |
| z | -6.01544 | 5.76221 | -0.25323 |
| μ [Debye] | 1.07741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85019008 | Eh |
| Final Single Point Energy | -1360.87557931 | |
| CPCM Dielectric | -0.02574433 | Eh |
| Nuclear Repulsion | 1950.73150265 | Eh |
| Dispersion correction | -0.025389229 | Eh |
Report data
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