GENERAL INFO
| Title: | metconazole_cis_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466578 |
| 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 | 1.733655 |
| O2 | H38 | 0.964754 |
| O2 | C6 | 1.414507 |
| N3 | C11 | 1.458497 |
| N3 | N4 | 1.336071 |
| N3 | C16 | 1.323139 |
| N4 | C21 | 1.319904 |
| N4 | H45 | 1.018309 |
| N5 | C16 | 1.323912 |
| N5 | C21 | 1.321387 |
| C6 | C11 | 1.533358 |
| C6 | C7 | 1.562117 |
| C6 | C8 | 1.571325 |
| C7 | C14 | 1.533261 |
| C7 | C9 | 1.530235 |
| C7 | C13 | 1.524755 |
| C8 | H23 | 1.094611 |
| C8 | C12 | 1.531800 |
| C8 | C10 | 1.537089 |
| C9 | C10 | 1.523211 |
| C9 | H25 | 1.091401 |
| C9 | H24 | 1.094527 |
| C10 | H27 | 1.089967 |
| C10 | H26 | 1.092573 |
| C11 | H28 | 1.090525 |
| C11 | H29 | 1.087878 |
| C12 | H30 | 1.094178 |
| C12 | C15 | 1.503317 |
| C12 | H31 | 1.092639 |
| C13 | H34 | 1.091658 |
| C13 | H33 | 1.091348 |
| C13 | H32 | 1.092422 |
| C14 | H35 | 1.092056 |
| C14 | H37 | 1.091215 |
| C14 | H36 | 1.091484 |
| C15 | C17 | 1.393441 |
| C15 | C18 | 1.391492 |
| C16 | H39 | 1.078681 |
| C17 | C19 | 1.385779 |
| C17 | H40 | 1.084000 |
| C18 | C20 | 1.387753 |
| C18 | H41 | 1.083303 |
| C19 | C22 | 1.386253 |
| C19 | H42 | 1.081917 |
| C20 | C22 | 1.384749 |
| C20 | H43 | 1.081858 |
| C21 | H44 | 1.078500 |
Solvation input
| CPCM Dielectric | -0.10669953Eh |
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 | -1361.29568916 | Eh |
| Nuclear Repulsion | 2010.53453349 | Eh |
| Electronic Energy | -3371.83022265 | Eh |
| One Electron Energy | -5830.29312424 | Eh |
| Two Electron Energy | 2458.46290160 | Eh |
| Potential Energy | -2717.72767613 | Eh |
| Kinetic Energy | 1356.43198698 | Eh |
| Virial Ratio | 2.00358566 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.29258 | 35.80351 | -3.48907 |
| y | -4.29063 | 0.17850 | -4.11213 |
| z | -6.21622 | 4.47391 | -1.74231 |
| μ [Debye] | 14.40527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29568916 | Eh |
| Dispersion correction | -0.02632365 | Eh |
| Final Single Point Energy | -1361.32201281 | Eh |
| CPCM Dielectric | -0.10669953 | Eh |
| Nuclear Repulsion | 2010.53453349 | Eh |
Report data
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