GENERAL INFO
| Title: | propiconazole_RR_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207245 |
| 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 | 1.731463 |
| Cl2 | C21 | 1.727710 |
| O3 | C9 | 1.426653 |
| O3 | C8 | 1.397167 |
| O4 | C10 | 1.415634 |
| O4 | C8 | 1.396122 |
| N5 | C12 | 1.438026 |
| N5 | C20 | 1.336125 |
| N5 | N6 | 1.335031 |
| N6 | C22 | 1.308152 |
| N7 | C22 | 1.348494 |
| N7 | C20 | 1.310610 |
| C8 | C12 | 1.537538 |
| C8 | C13 | 1.526328 |
| C9 | C10 | 1.521470 |
| C9 | C11 | 1.519607 |
| C9 | H23 | 1.092968 |
| C10 | H25 | 1.094757 |
| C10 | H24 | 1.091110 |
| C11 | C14 | 1.523219 |
| C11 | H26 | 1.095647 |
| C11 | H27 | 1.094833 |
| C12 | H29 | 1.090162 |
| C12 | H28 | 1.087869 |
| C13 | C15 | 1.394308 |
| C13 | C16 | 1.391193 |
| C14 | C17 | 1.520611 |
| C14 | H30 | 1.094350 |
| C14 | H31 | 1.092565 |
| C15 | C18 | 1.387459 |
| C16 | C19 | 1.384247 |
| C16 | H32 | 1.080282 |
| C17 | H33 | 1.091946 |
| C17 | H35 | 1.091908 |
| C17 | H34 | 1.090935 |
| C18 | C21 | 1.383321 |
| C18 | H36 | 1.081175 |
| C19 | C21 | 1.383220 |
| C19 | H37 | 1.081023 |
| C20 | H38 | 1.078339 |
| C22 | H39 | 1.079011 |
Solvation input
| CPCM Dielectric | -0.02453262Eh |
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 | -1817.04360584 | Eh |
| Nuclear Repulsion | 2177.17240777 | Eh |
| Electronic Energy | -3994.21601360 | Eh |
| One Electron Energy | -6819.65271353 | Eh |
| Two Electron Energy | 2825.43669993 | Eh |
| Potential Energy | -3628.95349522 | Eh |
| Kinetic Energy | 1811.90988938 | Eh |
| Virial Ratio | 2.00283332 | |
| Dispersion correction | -0.022606084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.96400 | 27.39898 | -1.56502 |
| y | 18.68148 | -19.36465 | -0.68317 |
| z | 5.86358 | -5.20464 | 0.65894 |
| μ [Debye] | 4.65241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04360584 | Eh |
| Final Single Point Energy | -1817.06621192 | |
| CPCM Dielectric | -0.02453262 | Eh |
| Nuclear Repulsion | 2177.17240777 | Eh |
| Dispersion correction | -0.022606084 | Eh |
Report data
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