GENERAL INFO
| Title: | metconazole_trans_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465596 |
| 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 | 1.733797 |
| O2 | H38 | 0.965352 |
| O2 | C6 | 1.426380 |
| N3 | C11 | 1.462385 |
| N3 | N4 | 1.335630 |
| N3 | C16 | 1.323971 |
| N4 | H41 | 1.021851 |
| N4 | C21 | 1.319590 |
| N5 | C16 | 1.323332 |
| N5 | C21 | 1.322712 |
| C6 | C11 | 1.525161 |
| C6 | C7 | 1.577470 |
| C6 | C8 | 1.546864 |
| C7 | C9 | 1.552864 |
| C7 | C14 | 1.531664 |
| C7 | C13 | 1.528933 |
| C8 | C10 | 1.530854 |
| C8 | H23 | 1.094977 |
| C8 | C12 | 1.538855 |
| C9 | C10 | 1.526579 |
| C9 | H24 | 1.091238 |
| C9 | H25 | 1.092647 |
| C10 | H27 | 1.093996 |
| C10 | H26 | 1.090598 |
| C11 | H28 | 1.085764 |
| C11 | H29 | 1.091718 |
| C12 | C15 | 1.502820 |
| C12 | H30 | 1.091218 |
| C12 | H31 | 1.092057 |
| C13 | H33 | 1.090417 |
| C13 | H34 | 1.091672 |
| C13 | H32 | 1.092067 |
| C14 | H36 | 1.092166 |
| C14 | H37 | 1.091343 |
| C14 | H35 | 1.090830 |
| C15 | C17 | 1.391198 |
| C15 | C18 | 1.393453 |
| C16 | H39 | 1.078716 |
| C17 | H40 | 1.083468 |
| C17 | C19 | 1.387989 |
| C18 | H45 | 1.084258 |
| C18 | C20 | 1.385630 |
| C19 | H42 | 1.081823 |
| C19 | C22 | 1.384469 |
| C20 | C22 | 1.386731 |
| C20 | H43 | 1.081858 |
| C21 | H44 | 1.078276 |
Solvation input
| CPCM Dielectric | -0.10581422Eh |
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 | -1361.29187914 | Eh |
| Nuclear Repulsion | 2008.69428496 | Eh |
| Electronic Energy | -3369.98616409 | Eh |
| One Electron Energy | -5826.58490033 | Eh |
| Two Electron Energy | 2456.59873624 | Eh |
| Potential Energy | -2717.71551411 | Eh |
| Kinetic Energy | 1356.42363498 | Eh |
| Virial Ratio | 2.00358903 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.33268 | -35.12709 | 4.20559 |
| y | -2.52071 | 6.01258 | 3.49187 |
| z | 1.33768 | -0.39929 | 0.93840 |
| μ [Debye] | 14.09743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29187914 | Eh |
| Dispersion correction | -0.02625202 | Eh |
| Final Single Point Energy | -1361.31813116 | Eh |
| CPCM Dielectric | -0.10581422 | Eh |
| Nuclear Repulsion | 2008.69428496 | Eh |
Report data
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