GENERAL INFO
| Title: | metconazole_trans_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465591 |
| 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 | 1.732798 |
| O2 | H38 | 0.965019 |
| O2 | C6 | 1.428950 |
| N3 | C16 | 1.324444 |
| N3 | N4 | 1.334770 |
| N3 | C11 | 1.464340 |
| N4 | H41 | 1.025855 |
| N4 | C21 | 1.318800 |
| N5 | C21 | 1.323003 |
| N5 | C16 | 1.323506 |
| C6 | C11 | 1.527572 |
| C6 | C8 | 1.562276 |
| C6 | C7 | 1.562253 |
| C7 | C14 | 1.531890 |
| C7 | C9 | 1.533272 |
| C7 | C13 | 1.524697 |
| C8 | C10 | 1.550212 |
| C8 | H23 | 1.093259 |
| C8 | C12 | 1.533476 |
| C9 | H25 | 1.091408 |
| C9 | C10 | 1.524970 |
| C9 | H24 | 1.094486 |
| C10 | H27 | 1.090180 |
| C10 | H26 | 1.092247 |
| C11 | H29 | 1.091599 |
| C11 | H28 | 1.087371 |
| C12 | H31 | 1.092027 |
| C12 | H30 | 1.095175 |
| C12 | C15 | 1.505456 |
| C13 | H32 | 1.091798 |
| C13 | H34 | 1.089307 |
| C13 | H33 | 1.092513 |
| C14 | H36 | 1.091325 |
| C14 | H37 | 1.089756 |
| C14 | H35 | 1.091727 |
| C15 | C18 | 1.392471 |
| C15 | C17 | 1.393858 |
| C16 | H39 | 1.078119 |
| C17 | H40 | 1.083260 |
| C17 | C19 | 1.386592 |
| C18 | C20 | 1.387733 |
| C18 | H45 | 1.083779 |
| C19 | C22 | 1.386150 |
| C19 | H42 | 1.082042 |
| C20 | C22 | 1.384335 |
| C20 | H43 | 1.081983 |
| C21 | H44 | 1.078136 |
Solvation input
| CPCM Dielectric | -0.10008234Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.28883873 | Eh |
| Nuclear Repulsion | 2109.48910660 | Eh |
| Electronic Energy | -3470.77794534 | Eh |
| One Electron Energy | -6027.50513257 | Eh |
| Two Electron Energy | 2556.72718723 | Eh |
| Potential Energy | -2717.72978763 | Eh |
| Kinetic Energy | 1356.44094890 | Eh |
| Virial Ratio | 2.00357398 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.42735 | -39.43311 | 2.99424 |
| y | -12.94646 | 13.53515 | 0.58870 |
| z | 2.33069 | -0.91720 | 1.41350 |
| μ [Debye] | 8.54816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28883873 | Eh |
| Dispersion correction | -0.02999979 | Eh |
| Final Single Point Energy | -1361.31883852 | Eh |
| CPCM Dielectric | -0.10008234 | Eh |
| Nuclear Repulsion | 2109.4891066 | Eh |
Report data
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