GENERAL INFO
| Title: | metconazole_trans_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466664 |
| 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 | 1.734760 |
| O2 | C6 | 1.418061 |
| O2 | H38 | 0.964302 |
| N3 | C16 | 1.313487 |
| N3 | C11 | 1.458675 |
| N3 | N4 | 1.345574 |
| N4 | C21 | 1.294561 |
| N5 | C21 | 1.353635 |
| N5 | H45 | 1.013929 |
| N5 | C16 | 1.326895 |
| C6 | C8 | 1.572865 |
| C6 | C7 | 1.562466 |
| C6 | C11 | 1.527200 |
| C7 | C14 | 1.531504 |
| C7 | C13 | 1.526101 |
| C7 | C9 | 1.535933 |
| C8 | C10 | 1.541547 |
| C8 | H23 | 1.092292 |
| C8 | C12 | 1.534929 |
| C9 | H25 | 1.091743 |
| C9 | C10 | 1.520221 |
| C9 | H24 | 1.095657 |
| C10 | H26 | 1.092648 |
| C10 | H27 | 1.090312 |
| C11 | H28 | 1.088765 |
| C11 | H29 | 1.086037 |
| C12 | C15 | 1.506303 |
| C12 | H31 | 1.092681 |
| C12 | H30 | 1.094797 |
| C13 | H33 | 1.090112 |
| C13 | H32 | 1.092095 |
| C13 | H34 | 1.089799 |
| C14 | H35 | 1.090297 |
| C14 | H36 | 1.089543 |
| C14 | H37 | 1.091641 |
| C15 | C17 | 1.392134 |
| C15 | C18 | 1.393810 |
| C16 | H39 | 1.076237 |
| C17 | C19 | 1.387540 |
| C17 | H40 | 1.083360 |
| C18 | C20 | 1.385989 |
| C18 | H41 | 1.083031 |
| C19 | H42 | 1.081591 |
| C19 | C22 | 1.384642 |
| C20 | C22 | 1.386023 |
| C20 | H43 | 1.081618 |
| C21 | H44 | 1.076595 |
Solvation input
| CPCM Dielectric | -0.11411257Eh |
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 | -1361.29478461 | Eh |
| Nuclear Repulsion | 2032.59109564 | Eh |
| Electronic Energy | -3393.88588025 | Eh |
| One Electron Energy | -5876.25726656 | Eh |
| Two Electron Energy | 2482.37138631 | Eh |
| Potential Energy | -2717.73622552 | Eh |
| Kinetic Energy | 1356.44144091 | Eh |
| Virial Ratio | 2.00357800 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.89305 | 36.10907 | -2.78398 |
| y | 2.51555 | 2.06500 | 4.58056 |
| z | 1.92842 | -4.97843 | -3.05000 |
| μ [Debye] | 15.67582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29478461 | Eh |
| Dispersion correction | -0.02683618 | Eh |
| Final Single Point Energy | -1361.32162078 | Eh |
| CPCM Dielectric | -0.11411257 | Eh |
| Nuclear Repulsion | 2032.59109564 | Eh |
Report data
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