GENERAL INFO
| Title: | metconazole_trans_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465607 |
| 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 | 1.734614 |
| O2 | C6 | 1.423391 |
| O2 | H38 | 0.964536 |
| N3 | C16 | 1.322185 |
| N3 | N4 | 1.335781 |
| N3 | C11 | 1.458534 |
| N4 | H45 | 1.018792 |
| N4 | C21 | 1.319193 |
| N5 | C16 | 1.325015 |
| N5 | C21 | 1.322859 |
| C6 | C11 | 1.524639 |
| C6 | C8 | 1.568536 |
| C6 | C7 | 1.560853 |
| C7 | C14 | 1.531736 |
| C7 | C9 | 1.535976 |
| C7 | C13 | 1.526458 |
| C8 | C10 | 1.540870 |
| C8 | H23 | 1.093108 |
| C8 | C12 | 1.535737 |
| C9 | H24 | 1.095442 |
| C9 | H25 | 1.091511 |
| C9 | C10 | 1.522377 |
| C10 | H27 | 1.089800 |
| C10 | H26 | 1.092439 |
| C11 | H28 | 1.090871 |
| C11 | H29 | 1.086321 |
| C12 | C15 | 1.503482 |
| C12 | H31 | 1.092704 |
| C12 | H30 | 1.092293 |
| C13 | H33 | 1.090036 |
| C13 | H34 | 1.091810 |
| C13 | H32 | 1.090970 |
| C14 | H35 | 1.090109 |
| C14 | H37 | 1.091374 |
| C14 | H36 | 1.091364 |
| C15 | C17 | 1.393785 |
| C15 | C18 | 1.391244 |
| C16 | H39 | 1.078450 |
| C17 | H40 | 1.083745 |
| C17 | C19 | 1.385734 |
| C18 | C20 | 1.388260 |
| C18 | H41 | 1.083145 |
| C19 | C22 | 1.386786 |
| C19 | H42 | 1.081787 |
| C20 | C22 | 1.384178 |
| C20 | H43 | 1.081731 |
| C21 | H44 | 1.077773 |
Solvation input
| CPCM Dielectric | -0.11916189Eh |
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 | -1361.28923506 | Eh |
| Nuclear Repulsion | 1978.50358828 | Eh |
| Electronic Energy | -3339.79282334 | Eh |
| One Electron Energy | -5766.61785569 | Eh |
| Two Electron Energy | 2426.82503235 | Eh |
| Potential Energy | -2717.72729365 | Eh |
| Kinetic Energy | 1356.43805859 | Eh |
| Virial Ratio | 2.00357641 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.78605 | 25.39450 | -4.39155 |
| y | -10.37251 | 5.25244 | -5.12007 |
| z | 1.17394 | 0.07976 | 1.25370 |
| μ [Debye] | 17.43914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28923506 | Eh |
| Dispersion correction | -0.02631268 | Eh |
| Final Single Point Energy | -1361.31554774 | Eh |
| CPCM Dielectric | -0.11916189 | Eh |
| Nuclear Repulsion | 1978.50358828 | Eh |
Report data
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