GENERAL INFO
| Title: | propiconazole_RS_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206740 |
| 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 | 1.731289 |
| Cl2 | C21 | 1.728161 |
| O3 | C9 | 1.422266 |
| O3 | C8 | 1.387458 |
| O4 | C10 | 1.421905 |
| O4 | C8 | 1.400372 |
| N5 | C12 | 1.439481 |
| N5 | C20 | 1.335732 |
| N5 | N6 | 1.334521 |
| N6 | C22 | 1.307231 |
| N7 | C22 | 1.347954 |
| N7 | C20 | 1.310904 |
| C8 | C12 | 1.531611 |
| C8 | C13 | 1.529174 |
| C9 | C10 | 1.535679 |
| C9 | C11 | 1.514777 |
| C9 | H23 | 1.096789 |
| C10 | H24 | 1.093226 |
| C10 | H25 | 1.092709 |
| C11 | C14 | 1.527278 |
| C11 | H27 | 1.094200 |
| C11 | H26 | 1.094076 |
| C12 | H28 | 1.090158 |
| C12 | H29 | 1.087556 |
| C13 | C15 | 1.393219 |
| C13 | C16 | 1.391336 |
| C14 | C17 | 1.522169 |
| C14 | H31 | 1.094591 |
| C14 | H30 | 1.092388 |
| C15 | C18 | 1.386451 |
| C16 | C19 | 1.384332 |
| C16 | H32 | 1.080745 |
| C17 | H35 | 1.091967 |
| C17 | H33 | 1.091250 |
| C17 | H34 | 1.090913 |
| C18 | C21 | 1.383742 |
| C18 | H36 | 1.081116 |
| C19 | C21 | 1.382619 |
| C19 | H37 | 1.081053 |
| C20 | H38 | 1.078589 |
| C22 | H39 | 1.078912 |
Solvation input
| CPCM Dielectric | -0.02358753Eh |
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 | -1817.04352651 | Eh |
| Nuclear Repulsion | 2191.32895432 | Eh |
| Electronic Energy | -4008.37248083 | Eh |
| One Electron Energy | -6848.35351022 | Eh |
| Two Electron Energy | 2839.98102939 | Eh |
| Potential Energy | -3628.96079696 | Eh |
| Kinetic Energy | 1811.91727045 | Eh |
| Virial Ratio | 2.00282919 | |
| Dispersion correction | -0.022430312 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.01488 | 26.66306 | -1.35182 |
| y | -20.21150 | 18.48969 | -1.72181 |
| z | 19.38724 | -17.98554 | 1.40170 |
| μ [Debye] | 6.60711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04352651 | Eh |
| Final Single Point Energy | -1817.06595682 | |
| CPCM Dielectric | -0.02358753 | Eh |
| Nuclear Repulsion | 2191.32895432 | Eh |
| Dispersion correction | -0.022430312 | Eh |
Report data
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