GENERAL INFO
| Title: | propiconazole_RR_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434826 |
| 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 | 1.732310 |
| Cl2 | C21 | 1.728246 |
| O3 | C9 | 1.431948 |
| O3 | C8 | 1.399305 |
| O4 | C8 | 1.391491 |
| O4 | C10 | 1.414371 |
| N5 | N6 | 1.334843 |
| N5 | C12 | 1.439486 |
| N5 | C20 | 1.336077 |
| N6 | C22 | 1.307431 |
| N7 | C22 | 1.348273 |
| N7 | C20 | 1.310869 |
| C8 | C12 | 1.532655 |
| C8 | C13 | 1.529563 |
| C9 | H23 | 1.094583 |
| C9 | C11 | 1.515237 |
| C9 | C10 | 1.528959 |
| C10 | H24 | 1.097210 |
| C10 | H25 | 1.089176 |
| C11 | C14 | 1.525597 |
| C11 | H27 | 1.095742 |
| C11 | H26 | 1.094116 |
| C12 | H28 | 1.090284 |
| C12 | H29 | 1.087652 |
| C13 | C15 | 1.393265 |
| C13 | C16 | 1.391279 |
| C14 | H30 | 1.093586 |
| C14 | H31 | 1.092980 |
| C14 | C17 | 1.522028 |
| C15 | C18 | 1.386853 |
| C16 | C19 | 1.384116 |
| C16 | H32 | 1.080458 |
| C17 | H34 | 1.092189 |
| C17 | H33 | 1.091269 |
| C17 | H35 | 1.090957 |
| C18 | C21 | 1.383484 |
| C18 | H36 | 1.081155 |
| C19 | C21 | 1.382859 |
| C19 | H37 | 1.081024 |
| C20 | H38 | 1.078481 |
| C22 | H39 | 1.079004 |
Solvation input
| CPCM Dielectric | -0.02319397Eh |
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 | -1817.04274630 | Eh |
| Nuclear Repulsion | 2210.68038857 | Eh |
| Electronic Energy | -4027.72313488 | Eh |
| One Electron Energy | -6887.01001239 | Eh |
| Two Electron Energy | 2859.28687752 | Eh |
| Potential Energy | -3628.95612718 | Eh |
| Kinetic Energy | 1811.91338088 | Eh |
| Virial Ratio | 2.00283091 | |
| Dispersion correction | -0.023268793 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.37142 | 32.91282 | -2.45860 |
| y | 12.73663 | -12.49474 | 0.24189 |
| z | 15.93153 | -16.37949 | -0.44796 |
| μ [Debye] | 6.38184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0427463 | Eh |
| Final Single Point Energy | -1817.06601509 | |
| CPCM Dielectric | -0.02319397 | Eh |
| Nuclear Repulsion | 2210.68038857 | Eh |
| Dispersion correction | -0.023268793 | Eh |
Report data
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