GENERAL INFO
| Title: | metconazole_trans_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466633 |
| 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 | 1.733669 |
| O2 | H38 | 0.965807 |
| O2 | C6 | 1.416154 |
| N3 | N4 | 1.335207 |
| N3 | C16 | 1.321573 |
| N3 | C11 | 1.459109 |
| N4 | C21 | 1.319142 |
| N4 | H45 | 1.018702 |
| N5 | C16 | 1.325018 |
| N5 | C21 | 1.322807 |
| C6 | C7 | 1.558424 |
| C6 | C11 | 1.540488 |
| C6 | C8 | 1.548542 |
| C7 | C14 | 1.527034 |
| C7 | C13 | 1.534089 |
| C7 | C9 | 1.537560 |
| C8 | C10 | 1.534721 |
| C8 | C12 | 1.532661 |
| C8 | H23 | 1.093260 |
| C9 | H25 | 1.092489 |
| C9 | H24 | 1.090824 |
| C9 | C10 | 1.537815 |
| C10 | H26 | 1.092016 |
| C10 | H27 | 1.089905 |
| C11 | H29 | 1.088950 |
| C11 | H28 | 1.088783 |
| C12 | C15 | 1.506159 |
| C12 | H30 | 1.093735 |
| C12 | H31 | 1.092524 |
| C13 | H33 | 1.090377 |
| C13 | H34 | 1.091221 |
| C13 | H32 | 1.090166 |
| C14 | H35 | 1.089586 |
| C14 | H37 | 1.091656 |
| C14 | H36 | 1.092114 |
| C15 | C17 | 1.395835 |
| C15 | C18 | 1.392748 |
| C16 | H39 | 1.078245 |
| C17 | C19 | 1.385978 |
| C17 | H40 | 1.083460 |
| C18 | C20 | 1.387655 |
| C18 | H41 | 1.083463 |
| C19 | H42 | 1.081560 |
| C19 | C22 | 1.386659 |
| C20 | H43 | 1.081582 |
| C20 | C22 | 1.384120 |
| C21 | H44 | 1.077758 |
Solvation input
| CPCM Dielectric | -0.11679919Eh |
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 | -1361.28616727 | Eh |
| Nuclear Repulsion | 2049.25340607 | Eh |
| Electronic Energy | -3410.53957334 | Eh |
| One Electron Energy | -5906.68972219 | Eh |
| Two Electron Energy | 2496.15014885 | Eh |
| Potential Energy | -2717.72823719 | Eh |
| Kinetic Energy | 1356.44206992 | Eh |
| Virial Ratio | 2.00357118 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.88300 | 34.49194 | -2.39106 |
| y | 5.57566 | -7.75166 | -2.17599 |
| z | -0.26349 | -0.89136 | -1.15484 |
| μ [Debye] | 8.72610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28616727 | Eh |
| Dispersion correction | -0.02738703 | Eh |
| Final Single Point Energy | -1361.3135543 | Eh |
| CPCM Dielectric | -0.11679919 | Eh |
| Nuclear Repulsion | 2049.25340607 | Eh |
Report data
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