GENERAL INFO
| Title: | propiconazole_RR_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434849 |
| 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 | 1.731610 |
| Cl2 | C21 | 1.727774 |
| O3 | C9 | 1.422170 |
| O3 | C8 | 1.389019 |
| O4 | C10 | 1.420411 |
| O4 | C8 | 1.401851 |
| N5 | C12 | 1.438363 |
| N5 | N6 | 1.334606 |
| N5 | C20 | 1.336302 |
| N6 | C22 | 1.307474 |
| N7 | C20 | 1.310818 |
| N7 | C22 | 1.348505 |
| C8 | C13 | 1.528999 |
| C8 | C12 | 1.533703 |
| C9 | C10 | 1.524535 |
| C9 | H23 | 1.092710 |
| C9 | C11 | 1.522921 |
| C10 | H25 | 1.093601 |
| C10 | H24 | 1.091710 |
| C11 | C14 | 1.524491 |
| C11 | H26 | 1.093875 |
| C11 | H27 | 1.095020 |
| C12 | H29 | 1.088114 |
| C12 | H28 | 1.090218 |
| C13 | C15 | 1.393708 |
| C13 | C16 | 1.391980 |
| C14 | H31 | 1.094198 |
| C14 | H30 | 1.094505 |
| C14 | C17 | 1.520601 |
| C15 | C18 | 1.387393 |
| C16 | H32 | 1.080600 |
| C16 | C19 | 1.384118 |
| C17 | H34 | 1.091801 |
| C17 | H33 | 1.090889 |
| C17 | H35 | 1.091775 |
| C18 | C21 | 1.383168 |
| C18 | H36 | 1.081163 |
| C19 | H37 | 1.081016 |
| C19 | C21 | 1.383521 |
| C20 | H38 | 1.078617 |
| C22 | H39 | 1.079128 |
Solvation input
| CPCM Dielectric | -0.02465862Eh |
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 | -1817.04337742 | Eh |
| Nuclear Repulsion | 2172.79204232 | Eh |
| Electronic Energy | -3989.83541973 | Eh |
| One Electron Energy | -6810.91962385 | Eh |
| Two Electron Energy | 2821.08420411 | Eh |
| Potential Energy | -3628.95316454 | Eh |
| Kinetic Energy | 1811.90978713 | Eh |
| Virial Ratio | 2.00283325 | |
| Dispersion correction | -0.022150023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.17835 | 23.33142 | -0.84693 |
| y | 18.42003 | -19.30435 | -0.88433 |
| z | -11.28368 | 9.80268 | -1.48100 |
| μ [Debye] | 4.88441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04337742 | Eh |
| Final Single Point Energy | -1817.06552744 | |
| CPCM Dielectric | -0.02465862 | Eh |
| Nuclear Repulsion | 2172.79204232 | Eh |
| Dispersion correction | -0.022150023 | Eh |
Report data
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