GENERAL INFO
| Title: | metconazole_trans_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465586 |
| 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 | 1.732437 |
| O2 | H38 | 0.964888 |
| O2 | C6 | 1.417997 |
| N3 | C16 | 1.322920 |
| N3 | C11 | 1.461021 |
| N3 | N4 | 1.335057 |
| N4 | H41 | 1.023014 |
| N4 | C21 | 1.319912 |
| N5 | C16 | 1.323938 |
| N5 | C21 | 1.321873 |
| C6 | C7 | 1.558598 |
| C6 | C11 | 1.541535 |
| C6 | C8 | 1.548122 |
| C7 | C14 | 1.526443 |
| C7 | C9 | 1.537471 |
| C7 | C13 | 1.533802 |
| C8 | C10 | 1.535185 |
| C8 | C12 | 1.533276 |
| C8 | H23 | 1.093531 |
| C9 | H24 | 1.090989 |
| C9 | H25 | 1.092832 |
| C9 | C10 | 1.537952 |
| C10 | H26 | 1.092242 |
| C10 | H27 | 1.090106 |
| C11 | H29 | 1.088900 |
| C11 | H28 | 1.088816 |
| C12 | H31 | 1.092747 |
| C12 | H30 | 1.094018 |
| C12 | C15 | 1.506570 |
| C13 | H32 | 1.090627 |
| C13 | H33 | 1.089550 |
| C13 | H34 | 1.089983 |
| C14 | H36 | 1.089840 |
| C14 | H35 | 1.091755 |
| C14 | H37 | 1.092197 |
| C15 | C17 | 1.392788 |
| C15 | C18 | 1.396112 |
| C16 | H39 | 1.078726 |
| C17 | H40 | 1.083825 |
| C17 | C19 | 1.387478 |
| C18 | C20 | 1.386152 |
| C18 | H45 | 1.083803 |
| C19 | H42 | 1.081917 |
| C19 | C22 | 1.384462 |
| C20 | H43 | 1.081865 |
| C20 | C22 | 1.386724 |
| C21 | H44 | 1.078235 |
Solvation input
| CPCM Dielectric | -0.10040367Eh |
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 | -1361.29063213 | Eh |
| Nuclear Repulsion | 2049.37909745 | Eh |
| Electronic Energy | -3410.66972959 | Eh |
| One Electron Energy | -5907.14759114 | Eh |
| Two Electron Energy | 2496.47786155 | Eh |
| Potential Energy | -2717.72894346 | Eh |
| Kinetic Energy | 1356.43831133 | Eh |
| Virial Ratio | 2.00357725 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.06922 | -34.61243 | 2.45679 |
| y | -5.99493 | 7.92017 | 1.92524 |
| z | -0.06025 | -0.89943 | -0.95968 |
| μ [Debye] | 8.30018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29063213 | Eh |
| Dispersion correction | -0.02733287 | Eh |
| Final Single Point Energy | -1361.317965 | Eh |
| CPCM Dielectric | -0.10040367 | Eh |
| Nuclear Repulsion | 2049.37909745 | Eh |
Report data
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