GENERAL INFO
| Title: | metconazole_trans_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436219 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734696 |
| O2 | C6 | 1.418360 |
| O2 | H38 | 0.963772 |
| N3 | N4 | 1.336454 |
| N3 | C11 | 1.446584 |
| N3 | C16 | 1.331793 |
| N4 | C21 | 1.308199 |
| N5 | C21 | 1.345461 |
| N5 | C16 | 1.312709 |
| C6 | C11 | 1.533182 |
| C6 | C7 | 1.570272 |
| C6 | C8 | 1.541198 |
| C7 | C14 | 1.532513 |
| C7 | C9 | 1.553570 |
| C7 | C13 | 1.529994 |
| C8 | C12 | 1.536494 |
| C8 | H23 | 1.094251 |
| C8 | C10 | 1.530580 |
| C9 | H24 | 1.091332 |
| C9 | C10 | 1.531118 |
| C9 | H25 | 1.092777 |
| C10 | H27 | 1.090245 |
| C10 | H26 | 1.091583 |
| C11 | H29 | 1.092454 |
| C11 | H28 | 1.086479 |
| C12 | C15 | 1.502935 |
| C12 | H30 | 1.091291 |
| C12 | H31 | 1.090312 |
| C13 | H34 | 1.090756 |
| C13 | H33 | 1.094277 |
| C13 | H32 | 1.091009 |
| C14 | H37 | 1.091409 |
| C14 | H35 | 1.089687 |
| C14 | H36 | 1.091728 |
| C15 | C18 | 1.391119 |
| C15 | C17 | 1.394488 |
| C16 | H39 | 1.077900 |
| C17 | H40 | 1.083971 |
| C17 | C19 | 1.385544 |
| C18 | C20 | 1.388633 |
| C18 | H41 | 1.083225 |
| C19 | C22 | 1.387036 |
| C19 | H42 | 1.081539 |
| C20 | C22 | 1.384194 |
| C20 | H43 | 1.081501 |
| C21 | H44 | 1.078896 |
Solvation input
| CPCM Dielectric | -0.03355792Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.83942956 | Eh |
| Nuclear Repulsion | 1990.47865017 | Eh |
| Electronic Energy | -3351.31807973 | Eh |
| One Electron Energy | -5813.47428911 | Eh |
| Two Electron Energy | 2462.15620937 | Eh |
| Potential Energy | -2716.99669128 | Eh |
| Kinetic Energy | 1356.15726172 | Eh |
| Virial Ratio | 2.00345253 | |
| Dispersion correction | -0.025792124 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.13420 | 35.99832 | -3.13588 |
| y | -2.02338 | 2.52485 | 0.50147 |
| z | -8.70757 | 7.42059 | -1.28698 |
| μ [Debye] | 8.70971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83942956 | Eh |
| Final Single Point Energy | -1360.86522168 | |
| CPCM Dielectric | -0.03355792 | Eh |
| Nuclear Repulsion | 1990.47865017 | Eh |
| Dispersion correction | -0.025792124 | Eh |
Report data
This HTML file
