GENERAL INFO
| Title: | metconazole_trans_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466623 |
| 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 | 1.733934 |
| O2 | C6 | 1.427603 |
| O2 | H38 | 0.964785 |
| N3 | C16 | 1.324518 |
| N3 | N4 | 1.335120 |
| N3 | C11 | 1.463963 |
| N4 | H41 | 1.024497 |
| N4 | C21 | 1.319035 |
| N5 | C16 | 1.323235 |
| N5 | C21 | 1.322818 |
| C6 | C11 | 1.527062 |
| C6 | C7 | 1.559901 |
| C6 | C8 | 1.564187 |
| C7 | C14 | 1.532069 |
| C7 | C13 | 1.524177 |
| C7 | C9 | 1.533821 |
| C8 | H23 | 1.094365 |
| C8 | C12 | 1.536132 |
| C8 | C10 | 1.545318 |
| C9 | H25 | 1.091508 |
| C9 | H24 | 1.095058 |
| C9 | C10 | 1.524471 |
| C10 | H27 | 1.089812 |
| C10 | H26 | 1.092156 |
| C11 | H28 | 1.087000 |
| C11 | H29 | 1.091839 |
| C12 | H30 | 1.092084 |
| C12 | H31 | 1.091173 |
| C12 | C15 | 1.504592 |
| C13 | H33 | 1.092580 |
| C13 | H32 | 1.091778 |
| C13 | H34 | 1.089570 |
| C14 | H36 | 1.091707 |
| C14 | H37 | 1.091326 |
| C14 | H35 | 1.090283 |
| C15 | C18 | 1.391060 |
| C15 | C17 | 1.393661 |
| C16 | H39 | 1.078793 |
| C17 | H40 | 1.084070 |
| C17 | C19 | 1.385689 |
| C18 | H45 | 1.083342 |
| C18 | C20 | 1.388261 |
| C19 | C22 | 1.386796 |
| C19 | H42 | 1.081929 |
| C20 | C22 | 1.384496 |
| C20 | H43 | 1.081930 |
| C21 | H44 | 1.078251 |
Solvation input
| CPCM Dielectric | -0.10535754Eh |
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 | -1361.29302383 | Eh |
| Nuclear Repulsion | 2000.10232293 | Eh |
| Electronic Energy | -3361.39534676 | Eh |
| One Electron Energy | -5809.50684619 | Eh |
| Two Electron Energy | 2448.11149944 | Eh |
| Potential Energy | -2717.72123594 | Eh |
| Kinetic Energy | 1356.42821211 | Eh |
| Virial Ratio | 2.00358649 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.01060 | -33.74919 | 4.26141 |
| y | -1.07964 | 4.73496 | 3.65532 |
| z | 3.19366 | -2.68074 | 0.51292 |
| μ [Debye] | 14.32998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29302383 | Eh |
| Dispersion correction | -0.02591813 | Eh |
| Final Single Point Energy | -1361.31894196 | Eh |
| CPCM Dielectric | -0.10535754 | Eh |
| Nuclear Repulsion | 2000.10232293 | Eh |
Report data
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