GENERAL INFO
| Title: | metconazole_trans_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465626 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734207 |
| O2 | C6 | 1.416525 |
| O2 | H38 | 0.963830 |
| N3 | C16 | 1.313575 |
| N3 | N4 | 1.343669 |
| N3 | C11 | 1.458451 |
| N4 | C21 | 1.293869 |
| N5 | H45 | 1.014122 |
| N5 | C16 | 1.327036 |
| N5 | C21 | 1.354442 |
| C6 | C7 | 1.560785 |
| C6 | C8 | 1.570465 |
| C6 | C11 | 1.527600 |
| C7 | C9 | 1.535932 |
| C7 | C13 | 1.526036 |
| C7 | C14 | 1.531536 |
| C8 | H23 | 1.093645 |
| C8 | C12 | 1.536428 |
| C8 | C10 | 1.541753 |
| C9 | H24 | 1.095961 |
| C9 | H25 | 1.091871 |
| C9 | C10 | 1.522615 |
| C10 | H27 | 1.090114 |
| C10 | H26 | 1.092513 |
| C11 | H28 | 1.090310 |
| C11 | H29 | 1.086141 |
| C12 | H30 | 1.092568 |
| C12 | H31 | 1.092887 |
| C12 | C15 | 1.504545 |
| C13 | H33 | 1.089969 |
| C13 | H34 | 1.092273 |
| C13 | H32 | 1.090357 |
| C14 | H37 | 1.090390 |
| C14 | H36 | 1.091773 |
| C14 | H35 | 1.090576 |
| C15 | C17 | 1.393736 |
| C15 | C18 | 1.391263 |
| C16 | H39 | 1.076407 |
| C17 | H40 | 1.083870 |
| C17 | C19 | 1.385474 |
| C18 | H41 | 1.083354 |
| C18 | C20 | 1.388316 |
| C19 | H42 | 1.081851 |
| C19 | C22 | 1.386749 |
| C20 | H43 | 1.081883 |
| C20 | C22 | 1.384357 |
| C21 | H44 | 1.077078 |
Solvation input
| CPCM Dielectric | -0.10468177Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1361.30292355 | Eh |
| Nuclear Repulsion | 1973.87322638 | Eh |
| Electronic Energy | -3335.17614993 | Eh |
| One Electron Energy | -5759.67339490 | Eh |
| Two Electron Energy | 2424.49724497 | Eh |
| Potential Energy | -2717.74056816 | Eh |
| Kinetic Energy | 1356.43764461 | Eh |
| Virial Ratio | 2.00358681 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.39222 | -24.90931 | 5.48291 |
| y | 13.38479 | -6.49145 | 6.89334 |
| z | 1.74954 | 1.56713 | 3.31667 |
| μ [Debye] | 23.92273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.30292355 | Eh |
| Dispersion correction | -0.02591865 | Eh |
| Final Single Point Energy | -1361.3288422 | Eh |
| CPCM Dielectric | -0.10468177 | Eh |
| Nuclear Repulsion | 1973.87322638 | Eh |
Report data
This HTML file
