GENERAL INFO
| Title: | metconazole_cis_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465555 |
| 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 | 1.733239 |
| O2 | C6 | 1.412999 |
| O2 | H38 | 0.963976 |
| N3 | C11 | 1.457443 |
| N3 | C16 | 1.324168 |
| N3 | N4 | 1.336641 |
| N4 | C21 | 1.319586 |
| N4 | H45 | 1.016750 |
| N5 | C21 | 1.321917 |
| N5 | C16 | 1.323028 |
| C6 | C11 | 1.528935 |
| C6 | C8 | 1.557063 |
| C6 | C7 | 1.563654 |
| C7 | C13 | 1.533325 |
| C7 | C14 | 1.523712 |
| C7 | C9 | 1.530729 |
| C8 | H23 | 1.093170 |
| C8 | C10 | 1.551856 |
| C8 | C12 | 1.531312 |
| C9 | H25 | 1.095000 |
| C9 | H24 | 1.091456 |
| C9 | C10 | 1.527118 |
| C10 | H26 | 1.091187 |
| C10 | H27 | 1.090672 |
| C11 | H29 | 1.086701 |
| C11 | H28 | 1.091708 |
| C12 | C15 | 1.503198 |
| C12 | H30 | 1.094374 |
| C12 | H31 | 1.092362 |
| C13 | H34 | 1.091547 |
| C13 | H33 | 1.091388 |
| C13 | H32 | 1.091431 |
| C14 | H36 | 1.089919 |
| C14 | H35 | 1.091881 |
| C14 | H37 | 1.092571 |
| C15 | C18 | 1.394787 |
| C15 | C17 | 1.391548 |
| C16 | H39 | 1.078403 |
| C17 | C19 | 1.388597 |
| C17 | H40 | 1.083701 |
| C18 | H41 | 1.083948 |
| C18 | C20 | 1.385764 |
| C19 | C22 | 1.383456 |
| C19 | H42 | 1.082104 |
| C20 | C22 | 1.386651 |
| C20 | H43 | 1.081990 |
| C21 | H44 | 1.078123 |
Solvation input
| CPCM Dielectric | -0.10096463Eh |
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 | -1361.29101378 | Eh |
| Nuclear Repulsion | 2107.10794805 | Eh |
| Electronic Energy | -3468.39896183 | Eh |
| One Electron Energy | -6023.13202000 | Eh |
| Two Electron Energy | 2554.73305818 | Eh |
| Potential Energy | -2717.74332376 | Eh |
| Kinetic Energy | 1356.45230998 | Eh |
| Virial Ratio | 2.00356718 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.91439 | 41.99809 | -2.91629 |
| y | 3.91617 | -5.11681 | -1.20064 |
| z | -1.42989 | -0.18972 | -1.61961 |
| μ [Debye] | 9.01154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29101378 | Eh |
| Dispersion correction | -0.02988125 | Eh |
| Final Single Point Energy | -1361.32089503 | Eh |
| CPCM Dielectric | -0.10096463 | Eh |
| Nuclear Repulsion | 2107.10794805 | Eh |
Report data
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