GENERAL INFO
| Title: | metconazole_trans_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466672 |
| 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 | 1.736430 |
| O2 | C6 | 1.419511 |
| O2 | H38 | 0.963690 |
| N3 | N4 | 1.347491 |
| N3 | C16 | 1.313913 |
| N3 | C11 | 1.465626 |
| N4 | C21 | 1.293462 |
| N5 | C21 | 1.352949 |
| N5 | H45 | 1.013284 |
| N5 | C16 | 1.328096 |
| C6 | C8 | 1.550784 |
| C6 | C7 | 1.586741 |
| C6 | C11 | 1.517805 |
| C7 | C9 | 1.550897 |
| C7 | C14 | 1.532092 |
| C7 | C13 | 1.529554 |
| C8 | C10 | 1.531990 |
| C8 | C12 | 1.538054 |
| C8 | H23 | 1.093449 |
| C9 | H25 | 1.092624 |
| C9 | H24 | 1.091260 |
| C9 | C10 | 1.524769 |
| C10 | H26 | 1.090751 |
| C10 | H27 | 1.094026 |
| C11 | H28 | 1.086060 |
| C11 | H29 | 1.091602 |
| C12 | C15 | 1.506058 |
| C12 | H30 | 1.094322 |
| C12 | H31 | 1.090901 |
| C13 | H32 | 1.090373 |
| C13 | H33 | 1.091575 |
| C13 | H34 | 1.091754 |
| C14 | H35 | 1.091612 |
| C14 | H36 | 1.091432 |
| C14 | H37 | 1.090319 |
| C15 | C17 | 1.392124 |
| C15 | C18 | 1.394406 |
| C16 | H39 | 1.075235 |
| C17 | C19 | 1.388638 |
| C17 | H40 | 1.083597 |
| C18 | C20 | 1.386038 |
| C18 | H41 | 1.083476 |
| C19 | H42 | 1.081761 |
| C19 | C22 | 1.383037 |
| C20 | H43 | 1.081696 |
| C20 | C22 | 1.386776 |
| C21 | H44 | 1.076881 |
Solvation input
| CPCM Dielectric | -0.11311702Eh |
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 | -1361.29192358 | Eh |
| Nuclear Repulsion | 2116.59176045 | Eh |
| Electronic Energy | -3477.88368404 | Eh |
| One Electron Energy | -6042.71693915 | Eh |
| Two Electron Energy | 2564.83325512 | Eh |
| Potential Energy | -2717.72633596 | Eh |
| Kinetic Energy | 1356.43441238 | Eh |
| Virial Ratio | 2.00358109 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.85090 | 40.35082 | -0.50008 |
| y | -6.26850 | 6.63238 | 0.36389 |
| z | -0.29517 | -3.33092 | -3.62609 |
| μ [Debye] | 9.34989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29192358 | Eh |
| Dispersion correction | -0.03042724 | Eh |
| Final Single Point Energy | -1361.32235083 | Eh |
| CPCM Dielectric | -0.11311702 | Eh |
| Nuclear Repulsion | 2116.59176045 | Eh |
Report data
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