GENERAL INFO
| Title: | propiconazole_RR_CONF220_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207271 |
| 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 | 1.730391 |
| Cl2 | C21 | 1.727736 |
| O3 | C9 | 1.423330 |
| O3 | C8 | 1.394908 |
| O4 | C10 | 1.417004 |
| O4 | C8 | 1.396253 |
| N5 | C12 | 1.437067 |
| N5 | C20 | 1.335939 |
| N5 | N6 | 1.334313 |
| N6 | C22 | 1.307770 |
| N7 | C22 | 1.348555 |
| N7 | C20 | 1.310225 |
| C8 | C12 | 1.534640 |
| C8 | C13 | 1.527909 |
| C9 | C10 | 1.520599 |
| C9 | C11 | 1.517914 |
| C9 | H23 | 1.097059 |
| C10 | H24 | 1.095589 |
| C10 | H25 | 1.089262 |
| C11 | C14 | 1.524314 |
| C11 | H26 | 1.095421 |
| C11 | H27 | 1.093966 |
| C12 | H28 | 1.090069 |
| C12 | H29 | 1.087907 |
| C13 | C15 | 1.393968 |
| C13 | C16 | 1.391670 |
| C14 | C17 | 1.521811 |
| C14 | H31 | 1.093153 |
| C14 | H30 | 1.092054 |
| C15 | C18 | 1.387056 |
| C16 | C19 | 1.384638 |
| C16 | H32 | 1.081007 |
| C17 | H34 | 1.092108 |
| C17 | H33 | 1.092052 |
| C17 | H35 | 1.090982 |
| C18 | C21 | 1.383502 |
| C18 | H36 | 1.081237 |
| C19 | C21 | 1.383189 |
| C19 | H37 | 1.081123 |
| C20 | H38 | 1.078535 |
| C22 | H39 | 1.079094 |
Solvation input
| CPCM Dielectric | -0.02464641Eh |
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 | -1817.04386235 | Eh |
| Nuclear Repulsion | 2184.42006122 | Eh |
| Electronic Energy | -4001.46392357 | Eh |
| One Electron Energy | -6834.35503380 | Eh |
| Two Electron Energy | 2832.89111023 | Eh |
| Potential Energy | -3628.95669194 | Eh |
| Kinetic Energy | 1811.91282958 | Eh |
| Virial Ratio | 2.00283183 | |
| Dispersion correction | -0.022535849 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.14219 | 20.76853 | -0.37366 |
| y | 19.48688 | -20.30784 | -0.82096 |
| z | -9.47718 | 7.85826 | -1.61893 |
| μ [Debye] | 4.71058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04386235 | Eh |
| Final Single Point Energy | -1817.0663982 | |
| CPCM Dielectric | -0.02464641 | Eh |
| Nuclear Repulsion | 2184.42006122 | Eh |
| Dispersion correction | -0.022535849 | Eh |
Report data
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