GENERAL INFO
| Title: | metconazole_trans_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465605 |
| 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 | 1.733220 |
| O2 | H38 | 0.964241 |
| O2 | C6 | 1.428220 |
| N3 | N4 | 1.335146 |
| N3 | C16 | 1.323235 |
| N3 | C11 | 1.463318 |
| N4 | C21 | 1.317996 |
| N4 | H45 | 1.024281 |
| N5 | C21 | 1.323419 |
| N5 | C16 | 1.324823 |
| C6 | C7 | 1.561469 |
| C6 | C11 | 1.526769 |
| C6 | C8 | 1.562343 |
| C7 | C14 | 1.531706 |
| C7 | C9 | 1.533352 |
| C7 | C13 | 1.524654 |
| C8 | C10 | 1.549721 |
| C8 | H23 | 1.093318 |
| C8 | C12 | 1.533136 |
| C9 | C10 | 1.524463 |
| C9 | H24 | 1.094483 |
| C9 | H25 | 1.091288 |
| C10 | H27 | 1.089864 |
| C10 | H26 | 1.092065 |
| C11 | H29 | 1.091069 |
| C11 | H28 | 1.087278 |
| C12 | H31 | 1.091862 |
| C12 | H30 | 1.094889 |
| C12 | C15 | 1.504962 |
| C13 | H33 | 1.091481 |
| C13 | H32 | 1.089172 |
| C13 | H34 | 1.092255 |
| C14 | H37 | 1.089407 |
| C14 | H36 | 1.091181 |
| C14 | H35 | 1.091515 |
| C15 | C18 | 1.392455 |
| C15 | C17 | 1.394091 |
| C16 | H39 | 1.077873 |
| C17 | C19 | 1.386576 |
| C17 | H40 | 1.083042 |
| C18 | C20 | 1.387477 |
| C18 | H41 | 1.083348 |
| C19 | H42 | 1.081812 |
| C19 | C22 | 1.386087 |
| C20 | H43 | 1.081716 |
| C20 | C22 | 1.384454 |
| C21 | H44 | 1.077858 |
Solvation input
| CPCM Dielectric | -0.11353422Eh |
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 | -1361.28507062 | Eh |
| Nuclear Repulsion | 2109.48528842 | Eh |
| Electronic Energy | -3470.77035904 | Eh |
| One Electron Energy | -6027.28067705 | Eh |
| Two Electron Energy | 2556.51031801 | Eh |
| Potential Energy | -2717.73951702 | Eh |
| Kinetic Energy | 1356.45444640 | Eh |
| Virial Ratio | 2.00356121 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.65339 | 39.57718 | -3.07621 |
| y | 12.40682 | -12.86814 | -0.46131 |
| z | 0.89505 | 0.62476 | 1.51981 |
| μ [Debye] | 8.79980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28507062 | Eh |
| Dispersion correction | -0.03000453 | Eh |
| Final Single Point Energy | -1361.31507515 | Eh |
| CPCM Dielectric | -0.11353422 | Eh |
| Nuclear Repulsion | 2109.48528842 | Eh |
Report data
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