GENERAL INFO
| Title: | metconazole_trans_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466630 |
| 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 | 1.734009 |
| O2 | H38 | 0.963790 |
| O2 | C6 | 1.411318 |
| N3 | C16 | 1.323641 |
| N3 | C11 | 1.461302 |
| N3 | N4 | 1.335562 |
| N4 | C21 | 1.319327 |
| N4 | H41 | 1.020407 |
| N5 | C16 | 1.323117 |
| N5 | C21 | 1.322049 |
| C6 | C7 | 1.560611 |
| C6 | C11 | 1.536003 |
| C6 | C8 | 1.546449 |
| C7 | C14 | 1.525603 |
| C7 | C9 | 1.538175 |
| C7 | C13 | 1.533812 |
| C8 | C10 | 1.532590 |
| C8 | C12 | 1.531150 |
| C8 | H23 | 1.094903 |
| C9 | H24 | 1.091133 |
| C9 | H25 | 1.092761 |
| C9 | C10 | 1.541026 |
| C10 | H26 | 1.092546 |
| C10 | H27 | 1.090023 |
| C11 | H29 | 1.088614 |
| C11 | H28 | 1.088463 |
| C12 | H31 | 1.092940 |
| C12 | H30 | 1.094296 |
| C12 | C15 | 1.505174 |
| C13 | H33 | 1.090738 |
| C13 | H34 | 1.091762 |
| C13 | H32 | 1.090939 |
| C14 | H36 | 1.090115 |
| C14 | H35 | 1.091827 |
| C14 | H37 | 1.092505 |
| C15 | C18 | 1.390985 |
| C15 | C17 | 1.394333 |
| C16 | H39 | 1.078951 |
| C17 | C19 | 1.385381 |
| C17 | H40 | 1.083914 |
| C18 | H45 | 1.083955 |
| C18 | C20 | 1.388449 |
| C19 | H42 | 1.082026 |
| C19 | C22 | 1.387379 |
| C20 | H43 | 1.082023 |
| C20 | C22 | 1.383931 |
| C21 | H44 | 1.078329 |
Solvation input
| CPCM Dielectric | -0.10117501Eh |
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 | -1361.29132397 | Eh |
| Nuclear Repulsion | 2052.06492179 | Eh |
| Electronic Energy | -3413.35624575 | Eh |
| One Electron Energy | -5912.98023354 | Eh |
| Two Electron Energy | 2499.62398778 | Eh |
| Potential Energy | -2717.73500671 | Eh |
| Kinetic Energy | 1356.44368275 | Eh |
| Virial Ratio | 2.00357379 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.54867 | -34.58805 | 2.96062 |
| y | -6.51455 | 8.27485 | 1.76031 |
| z | 0.28371 | -0.67891 | -0.39519 |
| μ [Debye] | 8.81243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29132397 | Eh |
| Dispersion correction | -0.02731525 | Eh |
| Final Single Point Energy | -1361.31863922 | Eh |
| CPCM Dielectric | -0.10117501 | Eh |
| Nuclear Repulsion | 2052.06492179 | Eh |
Report data
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