GENERAL INFO
| Title: | metconazole_trans_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465594 |
| 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 | 1.733741 |
| O2 | H38 | 0.964190 |
| O2 | C6 | 1.426276 |
| N3 | N4 | 1.335854 |
| N3 | C11 | 1.462725 |
| N3 | C16 | 1.324145 |
| N4 | H41 | 1.021763 |
| N4 | C21 | 1.319396 |
| N5 | C16 | 1.323297 |
| N5 | C21 | 1.322304 |
| C6 | C11 | 1.525397 |
| C6 | C7 | 1.576584 |
| C6 | C8 | 1.547482 |
| C7 | C9 | 1.553078 |
| C7 | C14 | 1.531823 |
| C7 | C13 | 1.528788 |
| C8 | C10 | 1.530870 |
| C8 | H23 | 1.094903 |
| C8 | C12 | 1.538490 |
| C9 | C10 | 1.527284 |
| C9 | H24 | 1.091228 |
| C9 | H25 | 1.092511 |
| C10 | H27 | 1.094031 |
| C10 | H26 | 1.090645 |
| C11 | H28 | 1.085920 |
| C11 | H29 | 1.091791 |
| C12 | C15 | 1.503494 |
| C12 | H30 | 1.091147 |
| C12 | H31 | 1.091980 |
| C13 | H34 | 1.090410 |
| C13 | H32 | 1.091611 |
| C13 | H33 | 1.091945 |
| C14 | H36 | 1.092149 |
| C14 | H37 | 1.091324 |
| C14 | H35 | 1.090860 |
| C15 | C18 | 1.391091 |
| C15 | C17 | 1.393555 |
| C16 | H39 | 1.078779 |
| C17 | H40 | 1.084388 |
| C17 | C19 | 1.385741 |
| C18 | H45 | 1.083421 |
| C18 | C20 | 1.388141 |
| C19 | C22 | 1.386798 |
| C19 | H42 | 1.081907 |
| C20 | C22 | 1.384380 |
| C20 | H43 | 1.081859 |
| C21 | H44 | 1.078357 |
Solvation input
| CPCM Dielectric | -0.10567026Eh |
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 | -1361.29176149 | Eh |
| Nuclear Repulsion | 2010.44908632 | Eh |
| Electronic Energy | -3371.74084782 | Eh |
| One Electron Energy | -5830.06825926 | Eh |
| Two Electron Energy | 2458.32741145 | Eh |
| Potential Energy | -2717.71532526 | Eh |
| Kinetic Energy | 1356.42356377 | Eh |
| Virial Ratio | 2.00358900 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.43781 | -35.19764 | 4.24018 |
| y | -3.06576 | 6.54311 | 3.47735 |
| z | 3.28875 | -2.69513 | 0.59361 |
| μ [Debye] | 14.01991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29176149 | Eh |
| Dispersion correction | -0.02632811 | Eh |
| Final Single Point Energy | -1361.31808961 | Eh |
| CPCM Dielectric | -0.10567026 | Eh |
| Nuclear Repulsion | 2010.44908632 | Eh |
Report data
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