GENERAL INFO
| Title: | propiconazole_RS_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206724 |
| 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 | 1.729328 |
| Cl2 | C21 | 1.728178 |
| O3 | C9 | 1.429722 |
| O3 | C8 | 1.397992 |
| O4 | C10 | 1.415336 |
| O4 | C8 | 1.388056 |
| N5 | C12 | 1.437282 |
| N5 | C20 | 1.336130 |
| N5 | N6 | 1.335001 |
| N6 | C22 | 1.307904 |
| N7 | C22 | 1.348020 |
| N7 | C20 | 1.309447 |
| C8 | C13 | 1.531702 |
| C8 | C12 | 1.531627 |
| C9 | C10 | 1.537387 |
| C9 | C11 | 1.515539 |
| C9 | H23 | 1.095613 |
| C10 | H25 | 1.094909 |
| C10 | H24 | 1.090367 |
| C11 | C14 | 1.523503 |
| C11 | H26 | 1.095701 |
| C11 | H27 | 1.094716 |
| C12 | H28 | 1.090457 |
| C12 | H29 | 1.089082 |
| C13 | C15 | 1.393796 |
| C13 | C16 | 1.393624 |
| C14 | C17 | 1.521000 |
| C14 | H30 | 1.094556 |
| C14 | H31 | 1.092744 |
| C15 | C18 | 1.388746 |
| C16 | C19 | 1.382997 |
| C16 | H32 | 1.081250 |
| C17 | H33 | 1.091948 |
| C17 | H35 | 1.091895 |
| C17 | H34 | 1.090932 |
| C18 | C21 | 1.382102 |
| C18 | H36 | 1.081191 |
| C19 | C21 | 1.383525 |
| C19 | H37 | 1.081041 |
| C20 | H38 | 1.078616 |
| C22 | H39 | 1.078978 |
Solvation input
| CPCM Dielectric | -0.02483350Eh |
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 | -1817.04296215 | Eh |
| Nuclear Repulsion | 2190.86666620 | Eh |
| Electronic Energy | -4007.90962835 | Eh |
| One Electron Energy | -6847.67226589 | Eh |
| Two Electron Energy | 2839.76263754 | Eh |
| Potential Energy | -3628.95758004 | Eh |
| Kinetic Energy | 1811.91461790 | Eh |
| Virial Ratio | 2.00283035 | |
| Dispersion correction | -0.022159183 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.12678 | 33.10944 | -1.01733 |
| y | -29.01261 | 26.64574 | -2.36687 |
| z | 10.31154 | -9.26869 | 1.04286 |
| μ [Debye] | 7.06446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04296215 | Eh |
| Final Single Point Energy | -1817.06512133 | |
| CPCM Dielectric | -0.0248335 | Eh |
| Nuclear Repulsion | 2190.8666662 | Eh |
| Dispersion correction | -0.022159183 | Eh |
Report data
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