GENERAL INFO
| Title: | metconazole_trans_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465613 |
| 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 | 1.734850 |
| O2 | C6 | 1.428393 |
| O2 | H38 | 0.966416 |
| N3 | C16 | 1.322323 |
| N3 | N4 | 1.336039 |
| N3 | C11 | 1.463058 |
| N4 | H45 | 1.023059 |
| N4 | C21 | 1.318977 |
| N5 | C16 | 1.324966 |
| N5 | C21 | 1.323254 |
| C6 | C11 | 1.530882 |
| C6 | C7 | 1.559918 |
| C6 | C8 | 1.558802 |
| C7 | C14 | 1.531681 |
| C7 | C13 | 1.526055 |
| C7 | C9 | 1.532073 |
| C8 | H23 | 1.093164 |
| C8 | C12 | 1.535318 |
| C8 | C10 | 1.544739 |
| C9 | H24 | 1.092860 |
| C9 | H25 | 1.091584 |
| C9 | C10 | 1.522704 |
| C10 | H27 | 1.089793 |
| C10 | H26 | 1.092611 |
| C11 | H28 | 1.087305 |
| C11 | H29 | 1.092043 |
| C12 | C15 | 1.503971 |
| C12 | H30 | 1.091949 |
| C12 | H31 | 1.091036 |
| C13 | H33 | 1.091478 |
| C13 | H34 | 1.091060 |
| C13 | H32 | 1.092555 |
| C14 | H35 | 1.090041 |
| C14 | H37 | 1.091017 |
| C14 | H36 | 1.091384 |
| C15 | C17 | 1.390947 |
| C15 | C18 | 1.393776 |
| C16 | H39 | 1.078384 |
| C17 | C19 | 1.388493 |
| C17 | H40 | 1.083102 |
| C18 | H41 | 1.083790 |
| C18 | C20 | 1.385694 |
| C19 | H42 | 1.081676 |
| C19 | C22 | 1.384501 |
| C20 | C22 | 1.386799 |
| C20 | H43 | 1.081684 |
| C21 | H44 | 1.077683 |
Solvation input
| CPCM Dielectric | -0.12427035Eh |
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 | -1361.28939959 | Eh |
| Nuclear Repulsion | 2003.80285180 | Eh |
| Electronic Energy | -3365.09225138 | Eh |
| One Electron Energy | -5816.89493626 | Eh |
| Two Electron Energy | 2451.80268488 | Eh |
| Potential Energy | -2717.72314875 | Eh |
| Kinetic Energy | 1356.43374916 | Eh |
| Virial Ratio | 2.00357972 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.86682 | 33.52078 | -5.34604 |
| y | 0.33922 | -4.69934 | -4.36012 |
| z | 2.77890 | -2.72603 | 0.05288 |
| μ [Debye] | 17.53538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28939959 | Eh |
| Dispersion correction | -0.02602818 | Eh |
| Final Single Point Energy | -1361.31542777 | Eh |
| CPCM Dielectric | -0.12427035 | Eh |
| Nuclear Repulsion | 2003.8028518 | Eh |
Report data
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