GENERAL INFO
| Title: | metconazole_cis_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207767 |
| 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 | 1.734398 |
| O2 | C6 | 1.413347 |
| O2 | H38 | 0.963134 |
| N3 | C11 | 1.446835 |
| N3 | N4 | 1.335687 |
| N3 | C16 | 1.335152 |
| N4 | C21 | 1.310067 |
| N5 | C21 | 1.346485 |
| N5 | C16 | 1.313177 |
| C6 | C7 | 1.559025 |
| C6 | C8 | 1.548841 |
| C6 | C11 | 1.526484 |
| C7 | C9 | 1.540404 |
| C7 | C13 | 1.531133 |
| C7 | C14 | 1.526159 |
| C8 | C10 | 1.541999 |
| C8 | C12 | 1.529998 |
| C8 | H23 | 1.094142 |
| C9 | C10 | 1.536983 |
| C9 | H25 | 1.094870 |
| C9 | H24 | 1.091036 |
| C10 | H26 | 1.092153 |
| C10 | H27 | 1.089956 |
| C11 | H29 | 1.091886 |
| C11 | H28 | 1.087082 |
| C12 | C15 | 1.504014 |
| C12 | H31 | 1.093716 |
| C12 | H30 | 1.091207 |
| C13 | H34 | 1.091869 |
| C13 | H33 | 1.090951 |
| C13 | H32 | 1.090911 |
| C14 | H36 | 1.092270 |
| C14 | H35 | 1.089953 |
| C14 | H37 | 1.089671 |
| C15 | C17 | 1.393703 |
| C15 | C18 | 1.391507 |
| C16 | H39 | 1.077521 |
| C17 | C19 | 1.386101 |
| C17 | H40 | 1.083818 |
| C18 | C20 | 1.387858 |
| C18 | H41 | 1.083299 |
| C19 | C22 | 1.386551 |
| C19 | H42 | 1.081924 |
| C20 | C22 | 1.384499 |
| C20 | H43 | 1.081772 |
| C21 | H44 | 1.079122 |
Solvation input
| CPCM Dielectric | -0.02668808Eh |
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 | -1360.85372805 | Eh |
| Nuclear Repulsion | 1949.67238857 | Eh |
| Electronic Energy | -3310.52611663 | Eh |
| One Electron Energy | -5731.20064104 | Eh |
| Two Electron Energy | 2420.67452441 | Eh |
| Potential Energy | -2716.98180561 | Eh |
| Kinetic Energy | 1356.12807755 | Eh |
| Virial Ratio | 2.00348466 | |
| Dispersion correction | -0.025310421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.34091 | 27.47072 | 0.12980 |
| y | -9.12677 | 10.36664 | 1.23987 |
| z | -1.93865 | 1.83981 | -0.09884 |
| μ [Debye] | 3.17868 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85372805 | Eh |
| Final Single Point Energy | -1360.87903848 | |
| CPCM Dielectric | -0.02668808 | Eh |
| Nuclear Repulsion | 1949.67238857 | Eh |
| Dispersion correction | -0.025310421 | Eh |
Report data
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