GENERAL INFO
| Title: | propiconazole_RR_CONF161_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434837 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.729975 |
| Cl2 | C21 | 1.727756 |
| O3 | C9 | 1.425948 |
| O3 | C8 | 1.392368 |
| O4 | C8 | 1.396071 |
| O4 | C10 | 1.414168 |
| N5 | N6 | 1.333944 |
| N5 | C20 | 1.336006 |
| N5 | C12 | 1.438139 |
| N6 | C22 | 1.306936 |
| N7 | C22 | 1.348114 |
| N7 | C20 | 1.310722 |
| C8 | C13 | 1.529702 |
| C8 | C12 | 1.531700 |
| C9 | H23 | 1.096654 |
| C9 | C10 | 1.526869 |
| C9 | C11 | 1.517081 |
| C10 | H25 | 1.089497 |
| C10 | H24 | 1.097451 |
| C11 | H26 | 1.094983 |
| C11 | H27 | 1.095558 |
| C11 | C14 | 1.524806 |
| C12 | H28 | 1.090390 |
| C12 | H29 | 1.087299 |
| C13 | C16 | 1.391707 |
| C13 | C15 | 1.394335 |
| C14 | H31 | 1.094639 |
| C14 | C17 | 1.521525 |
| C14 | H30 | 1.093318 |
| C15 | C18 | 1.386948 |
| C16 | H32 | 1.081094 |
| C16 | C19 | 1.384633 |
| C17 | H35 | 1.091745 |
| C17 | H33 | 1.090836 |
| C17 | H34 | 1.089456 |
| C18 | C21 | 1.383550 |
| C18 | H36 | 1.081092 |
| C19 | H37 | 1.080888 |
| C19 | C21 | 1.383114 |
| C20 | H38 | 1.077778 |
| C22 | H39 | 1.078798 |
Solvation input
| CPCM Dielectric | -0.02331104Eh |
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 | -1817.04247524 | Eh |
| Nuclear Repulsion | 2194.92773051 | Eh |
| Electronic Energy | -4011.97020576 | Eh |
| One Electron Energy | -6855.28805558 | Eh |
| Two Electron Energy | 2843.31784982 | Eh |
| Potential Energy | -3628.96548014 | Eh |
| Kinetic Energy | 1811.92300490 | Eh |
| Virial Ratio | 2.00282543 | |
| Dispersion correction | -0.022850347 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.42109 | 19.03933 | -0.38177 |
| y | 21.85909 | -22.71001 | -0.85092 |
| z | -3.30153 | 1.38979 | -1.91174 |
| μ [Debye] | 5.40666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04247524 | Eh |
| Final Single Point Energy | -1817.06532559 | |
| CPCM Dielectric | -0.02331104 | Eh |
| Nuclear Repulsion | 2194.92773051 | Eh |
| Dispersion correction | -0.022850347 | Eh |
Report data
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