GENERAL INFO
| Title: | metconazole_trans_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465632 |
| 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 | 1.734047 |
| O2 | H38 | 0.964160 |
| O2 | C6 | 1.415415 |
| N3 | C11 | 1.462699 |
| N3 | N4 | 1.344490 |
| N3 | C16 | 1.312808 |
| N4 | C21 | 1.292868 |
| N5 | C16 | 1.327790 |
| N5 | H45 | 1.014096 |
| N5 | C21 | 1.353592 |
| C6 | C8 | 1.567893 |
| C6 | C11 | 1.525638 |
| C6 | C7 | 1.562465 |
| C7 | C9 | 1.532614 |
| C7 | C14 | 1.532399 |
| C7 | C13 | 1.523699 |
| C8 | C10 | 1.544848 |
| C8 | H23 | 1.094877 |
| C8 | C12 | 1.536300 |
| C9 | H24 | 1.095062 |
| C9 | C10 | 1.524002 |
| C9 | H25 | 1.091591 |
| C10 | H26 | 1.092385 |
| C10 | H27 | 1.089916 |
| C11 | H29 | 1.089899 |
| C11 | H28 | 1.088479 |
| C12 | H30 | 1.092235 |
| C12 | H31 | 1.093100 |
| C12 | C15 | 1.504545 |
| C13 | H33 | 1.092669 |
| C13 | H34 | 1.089818 |
| C13 | H32 | 1.091988 |
| C14 | H37 | 1.091483 |
| C14 | H35 | 1.090459 |
| C14 | H36 | 1.091703 |
| C15 | C18 | 1.391275 |
| C15 | C17 | 1.393880 |
| C16 | H39 | 1.076133 |
| C17 | C19 | 1.385369 |
| C17 | H40 | 1.084167 |
| C18 | H41 | 1.083326 |
| C18 | C20 | 1.388351 |
| C19 | C22 | 1.386953 |
| C19 | H42 | 1.081896 |
| C20 | C22 | 1.384609 |
| C20 | H43 | 1.081842 |
| C21 | H44 | 1.076887 |
Solvation input
| CPCM Dielectric | -0.10869989Eh |
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 | -1361.30024755 | Eh |
| Nuclear Repulsion | 1989.10590973 | Eh |
| Electronic Energy | -3350.40615728 | Eh |
| One Electron Energy | -5788.77643308 | Eh |
| Two Electron Energy | 2438.37027580 | Eh |
| Potential Energy | -2717.72839536 | Eh |
| Kinetic Energy | 1356.42814781 | Eh |
| Virial Ratio | 2.00359186 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.24653 | -33.99343 | 1.25310 |
| y | 6.02163 | -0.71203 | 5.30960 |
| z | -0.07655 | 2.39469 | 2.31813 |
| μ [Debye] | 15.06662 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.30024755 | Eh |
| Dispersion correction | -0.02564356 | Eh |
| Final Single Point Energy | -1361.32589111 | Eh |
| CPCM Dielectric | -0.10869989 | Eh |
| Nuclear Repulsion | 1989.10590973 | Eh |
Report data
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