GENERAL INFO
| Title: | metconazole_trans_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465601 |
| 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 | 1.733948 |
| O2 | H38 | 0.964087 |
| O2 | C6 | 1.411605 |
| N3 | C16 | 1.323679 |
| N3 | C11 | 1.460710 |
| N3 | N4 | 1.335626 |
| N4 | C21 | 1.319356 |
| N4 | H41 | 1.020509 |
| N5 | C16 | 1.323276 |
| N5 | C21 | 1.322209 |
| C6 | C7 | 1.560315 |
| C6 | C11 | 1.536427 |
| C6 | C8 | 1.546311 |
| C7 | C14 | 1.525795 |
| C7 | C9 | 1.538153 |
| C7 | C13 | 1.533889 |
| C8 | C10 | 1.532735 |
| C8 | C12 | 1.531107 |
| C8 | H23 | 1.095036 |
| C9 | H24 | 1.091453 |
| C9 | H25 | 1.093162 |
| C9 | C10 | 1.541566 |
| C10 | H26 | 1.092962 |
| C10 | H27 | 1.090448 |
| C11 | H29 | 1.088666 |
| C11 | H28 | 1.088641 |
| C12 | H31 | 1.092871 |
| C12 | H30 | 1.094252 |
| C12 | C15 | 1.505113 |
| C13 | H33 | 1.090803 |
| C13 | H34 | 1.091862 |
| C13 | H32 | 1.090967 |
| C14 | H35 | 1.090099 |
| C14 | H36 | 1.092560 |
| C14 | H37 | 1.091847 |
| C15 | C17 | 1.391041 |
| C15 | C18 | 1.394395 |
| C16 | H39 | 1.079014 |
| C17 | H40 | 1.083965 |
| C17 | C19 | 1.388385 |
| C18 | C20 | 1.385492 |
| C18 | H45 | 1.083987 |
| C19 | H42 | 1.082033 |
| C19 | C22 | 1.384209 |
| C20 | H43 | 1.082085 |
| C20 | C22 | 1.387217 |
| C21 | H44 | 1.078340 |
Solvation input
| CPCM Dielectric | -0.10129158Eh |
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 | -1361.29138217 | Eh |
| Nuclear Repulsion | 2050.79527840 | Eh |
| Electronic Energy | -3412.08666057 | Eh |
| One Electron Energy | -5910.44840657 | Eh |
| Two Electron Energy | 2498.36174599 | Eh |
| Potential Energy | -2717.72738441 | Eh |
| Kinetic Energy | 1356.43600224 | Eh |
| Virial Ratio | 2.00357951 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.36772 | -34.38423 | 2.98349 |
| y | -6.41349 | 8.21622 | 1.80273 |
| z | 0.41512 | -0.84123 | -0.42611 |
| μ [Debye] | 8.92624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29138217 | Eh |
| Dispersion correction | -0.02730928 | Eh |
| Final Single Point Energy | -1361.31869145 | Eh |
| CPCM Dielectric | -0.10129158 | Eh |
| Nuclear Repulsion | 2050.7952784 | Eh |
Report data
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