GENERAL INFO
| Title: | metconazole_trans_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465597 |
| 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 | 1.733862 |
| O2 | H38 | 0.965312 |
| O2 | C6 | 1.426282 |
| N3 | C11 | 1.462431 |
| N3 | N4 | 1.335605 |
| N3 | C16 | 1.323953 |
| N4 | H41 | 1.021824 |
| N4 | C21 | 1.319659 |
| N5 | C16 | 1.323335 |
| N5 | C21 | 1.322751 |
| C6 | C11 | 1.524927 |
| C6 | C7 | 1.578231 |
| C6 | C8 | 1.546963 |
| C7 | C9 | 1.552648 |
| C7 | C14 | 1.531678 |
| C7 | C13 | 1.528987 |
| C8 | C10 | 1.530828 |
| C8 | H23 | 1.094989 |
| C8 | C12 | 1.538797 |
| C9 | C10 | 1.526210 |
| C9 | H24 | 1.091257 |
| C9 | H25 | 1.092682 |
| C10 | H27 | 1.094090 |
| C10 | H26 | 1.090555 |
| C11 | H28 | 1.085748 |
| C11 | H29 | 1.091713 |
| C12 | C15 | 1.502766 |
| C12 | H30 | 1.091161 |
| C12 | H31 | 1.092125 |
| C13 | H32 | 1.090467 |
| C13 | H33 | 1.091726 |
| C13 | H34 | 1.092092 |
| C14 | H35 | 1.092151 |
| C14 | H36 | 1.091352 |
| C14 | H37 | 1.090819 |
| C15 | C17 | 1.391275 |
| C15 | C18 | 1.393409 |
| C16 | H39 | 1.078700 |
| C17 | H40 | 1.083505 |
| C17 | C19 | 1.387943 |
| C18 | H45 | 1.084193 |
| C18 | C20 | 1.385719 |
| C19 | H42 | 1.081823 |
| C19 | C22 | 1.384520 |
| C20 | C22 | 1.386670 |
| C20 | H43 | 1.081860 |
| C21 | H44 | 1.078283 |
Solvation input
| CPCM Dielectric | -0.10581396Eh |
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 | -1361.29187566 | Eh |
| Nuclear Repulsion | 2007.50567239 | Eh |
| Electronic Energy | -3368.79754805 | Eh |
| One Electron Energy | -5824.22722211 | Eh |
| Two Electron Energy | 2455.42967406 | Eh |
| Potential Energy | -2717.71485347 | Eh |
| Kinetic Energy | 1356.42297781 | Eh |
| Virial Ratio | 2.00358951 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.12478 | -34.90818 | 4.21660 |
| y | -2.30436 | 5.84615 | 3.54179 |
| z | 1.37294 | -0.44025 | 0.93269 |
| μ [Debye] | 14.19633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29187566 | Eh |
| Dispersion correction | -0.02620996 | Eh |
| Final Single Point Energy | -1361.31808562 | Eh |
| CPCM Dielectric | -0.10581396 | Eh |
| Nuclear Repulsion | 2007.50567239 | Eh |
Report data
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