GENERAL INFO
| Title: | metconazole_cis_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207769 |
| 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 | 1.734749 |
| O2 | C6 | 1.414314 |
| O2 | H38 | 0.963329 |
| N3 | C11 | 1.447939 |
| N3 | N4 | 1.335223 |
| N3 | C16 | 1.334210 |
| N4 | C21 | 1.309442 |
| N5 | C21 | 1.346104 |
| N5 | C16 | 1.313408 |
| C6 | C7 | 1.559561 |
| C6 | C8 | 1.546054 |
| C6 | C11 | 1.524638 |
| C7 | C9 | 1.544202 |
| C7 | C13 | 1.531706 |
| C7 | C14 | 1.526702 |
| C8 | C10 | 1.538568 |
| C8 | C12 | 1.530410 |
| C8 | H23 | 1.094024 |
| C9 | C10 | 1.539093 |
| C9 | H25 | 1.094729 |
| C9 | H24 | 1.091456 |
| C10 | H26 | 1.092833 |
| C10 | H27 | 1.089731 |
| C11 | H29 | 1.091296 |
| C11 | H28 | 1.087467 |
| C12 | C15 | 1.503875 |
| C12 | H31 | 1.093812 |
| C12 | H30 | 1.091687 |
| C13 | H32 | 1.091916 |
| C13 | H34 | 1.091136 |
| C13 | H33 | 1.090702 |
| C14 | H36 | 1.093407 |
| C14 | H37 | 1.090392 |
| C14 | H35 | 1.090100 |
| C15 | C18 | 1.393874 |
| C15 | C17 | 1.391296 |
| C16 | H39 | 1.077215 |
| C17 | C19 | 1.387905 |
| C17 | H40 | 1.083223 |
| C18 | C20 | 1.385947 |
| C18 | H41 | 1.083766 |
| C19 | C22 | 1.384245 |
| C19 | H42 | 1.081648 |
| C20 | C22 | 1.386491 |
| C20 | H43 | 1.081695 |
| C21 | H44 | 1.079001 |
Solvation input
| CPCM Dielectric | -0.02667186Eh |
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 | -1360.85360580 | Eh |
| Nuclear Repulsion | 1950.00051179 | Eh |
| Electronic Energy | -3310.85411758 | Eh |
| One Electron Energy | -5731.83919007 | Eh |
| Two Electron Energy | 2420.98507249 | Eh |
| Potential Energy | -2716.98276410 | Eh |
| Kinetic Energy | 1356.12915830 | Eh |
| Virial Ratio | 2.00348377 | |
| Dispersion correction | -0.025315079 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.86009 | 27.06477 | 0.20468 |
| y | -9.56581 | 10.75867 | 1.19286 |
| z | -1.18733 | 1.26721 | 0.07988 |
| μ [Debye] | 3.08303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.8536058 | Eh |
| Final Single Point Energy | -1360.87892087 | |
| CPCM Dielectric | -0.02667186 | Eh |
| Nuclear Repulsion | 1950.00051179 | Eh |
| Dispersion correction | -0.025315079 | Eh |
Report data
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