GENERAL INFO
| Title: | propiconazole_RS_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206728 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.729489 |
| Cl2 | C21 | 1.727945 |
| O3 | C9 | 1.422718 |
| O3 | C8 | 1.384816 |
| O4 | C10 | 1.420673 |
| O4 | C8 | 1.399687 |
| N5 | C12 | 1.438014 |
| N5 | C20 | 1.335394 |
| N5 | N6 | 1.334512 |
| N6 | C22 | 1.307561 |
| N7 | C22 | 1.347744 |
| N7 | C20 | 1.309965 |
| C8 | C13 | 1.531866 |
| C8 | C12 | 1.529017 |
| C9 | C10 | 1.539476 |
| C9 | C11 | 1.513700 |
| C9 | H23 | 1.097707 |
| C10 | H25 | 1.092745 |
| C10 | H24 | 1.092519 |
| C11 | C14 | 1.524555 |
| C11 | H27 | 1.095012 |
| C11 | H26 | 1.093853 |
| C12 | H29 | 1.090283 |
| C12 | H28 | 1.088779 |
| C13 | C16 | 1.393558 |
| C13 | C15 | 1.392917 |
| C14 | C17 | 1.520221 |
| C14 | H30 | 1.094591 |
| C14 | H31 | 1.093922 |
| C15 | C18 | 1.389083 |
| C16 | C19 | 1.382328 |
| C16 | H32 | 1.081406 |
| C17 | H35 | 1.091575 |
| C17 | H34 | 1.091572 |
| C17 | H33 | 1.090605 |
| C18 | C21 | 1.381331 |
| C18 | H36 | 1.081168 |
| C19 | C21 | 1.383923 |
| C19 | H37 | 1.080763 |
| C20 | H38 | 1.078306 |
| C22 | H39 | 1.078736 |
Solvation input
| CPCM Dielectric | -0.02464146Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1817.04277100 | Eh |
| Nuclear Repulsion | 2195.90119144 | Eh |
| Electronic Energy | -4012.94396243 | Eh |
| One Electron Energy | -6857.69326034 | Eh |
| Two Electron Energy | 2844.74929790 | Eh |
| Potential Energy | -3628.97123694 | Eh |
| Kinetic Energy | 1811.92846594 | Eh |
| Virial Ratio | 2.00282258 | |
| Dispersion correction | -0.022254111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.18389 | 29.58240 | -0.60149 |
| y | -20.16758 | 18.63398 | -1.53360 |
| z | 21.05390 | -18.90231 | 2.15158 |
| μ [Debye] | 6.88776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.042771 | Eh |
| Final Single Point Energy | -1817.06502511 | |
| CPCM Dielectric | -0.02464146 | Eh |
| Nuclear Repulsion | 2195.90119144 | Eh |
| Dispersion correction | -0.022254111 | Eh |
Report data
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