GENERAL INFO
| Title: | metconazole_trans_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465616 |
| 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 | 1.734306 |
| O2 | H38 | 0.964863 |
| O2 | C6 | 1.428363 |
| N3 | N4 | 1.335260 |
| N3 | C16 | 1.322679 |
| N3 | C11 | 1.464619 |
| N4 | C21 | 1.318966 |
| N4 | H45 | 1.023253 |
| N5 | C21 | 1.323116 |
| N5 | C16 | 1.325221 |
| C6 | C11 | 1.523337 |
| C6 | C8 | 1.547958 |
| C6 | C7 | 1.581856 |
| C7 | C14 | 1.532454 |
| C7 | C9 | 1.550821 |
| C7 | C13 | 1.529198 |
| C8 | C10 | 1.532709 |
| C8 | H23 | 1.093672 |
| C8 | C12 | 1.535115 |
| C9 | H24 | 1.091048 |
| C9 | H25 | 1.092479 |
| C9 | C10 | 1.525026 |
| C10 | H26 | 1.090503 |
| C10 | H27 | 1.093646 |
| C11 | H29 | 1.091667 |
| C11 | H28 | 1.086196 |
| C12 | H31 | 1.090695 |
| C12 | H30 | 1.094040 |
| C12 | C15 | 1.504713 |
| C13 | H34 | 1.091690 |
| C13 | H32 | 1.090278 |
| C13 | H33 | 1.091445 |
| C14 | H35 | 1.090485 |
| C14 | H37 | 1.091152 |
| C14 | H36 | 1.091491 |
| C15 | C18 | 1.391492 |
| C15 | C17 | 1.394690 |
| C16 | H39 | 1.077740 |
| C17 | C19 | 1.385220 |
| C17 | H40 | 1.083043 |
| C18 | C20 | 1.388904 |
| C18 | H41 | 1.083562 |
| C19 | H42 | 1.081500 |
| C19 | C22 | 1.386590 |
| C20 | H43 | 1.081694 |
| C20 | C22 | 1.384060 |
| C21 | H44 | 1.077580 |
Solvation input
| CPCM Dielectric | -0.11311107Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -1361.28481493 | Eh |
| Nuclear Repulsion | 2113.93923539 | Eh |
| Electronic Energy | -3475.22405032 | Eh |
| One Electron Energy | -6036.10264509 | Eh |
| Two Electron Energy | 2560.87859477 | Eh |
| Potential Energy | -2717.72801947 | Eh |
| Kinetic Energy | 1356.44320454 | Eh |
| Virial Ratio | 2.00356934 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.19748 | 38.14163 | -3.05586 |
| y | 12.83743 | -13.48136 | -0.64393 |
| z | 1.78789 | 0.03188 | 1.81977 |
| μ [Debye] | 9.18728 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28481493 | Eh |
| Dispersion correction | -0.03020251 | Eh |
| Final Single Point Energy | -1361.31501744 | Eh |
| CPCM Dielectric | -0.11311107 | Eh |
| Nuclear Repulsion | 2113.93923539 | Eh |
Report data
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