GENERAL INFO
| Title: | propiconazole_RR_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207220 |
| 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 | 1.732191 |
| Cl2 | C21 | 1.727527 |
| O3 | C9 | 1.426626 |
| O3 | C8 | 1.397493 |
| O4 | C10 | 1.415866 |
| O4 | C8 | 1.397293 |
| N5 | C12 | 1.436727 |
| N5 | C20 | 1.335817 |
| N5 | N6 | 1.335070 |
| N6 | C22 | 1.308269 |
| N7 | C22 | 1.349012 |
| N7 | C20 | 1.310581 |
| C8 | C12 | 1.538781 |
| C8 | C13 | 1.524977 |
| C9 | C10 | 1.515815 |
| C9 | C11 | 1.511482 |
| C9 | H23 | 1.097614 |
| C10 | H24 | 1.097333 |
| C10 | H25 | 1.089115 |
| C11 | C14 | 1.526844 |
| C11 | H27 | 1.095028 |
| C11 | H26 | 1.093986 |
| C12 | H28 | 1.089214 |
| C12 | H29 | 1.088296 |
| C13 | C15 | 1.394597 |
| C13 | C16 | 1.390991 |
| C14 | C17 | 1.522383 |
| C14 | H30 | 1.092954 |
| C14 | H31 | 1.092805 |
| C15 | C18 | 1.386565 |
| C16 | C19 | 1.384892 |
| C16 | H32 | 1.080893 |
| C17 | H34 | 1.092299 |
| C17 | H33 | 1.091617 |
| C17 | H35 | 1.090965 |
| C18 | C21 | 1.384005 |
| C18 | H36 | 1.081259 |
| C19 | C21 | 1.382982 |
| C19 | H37 | 1.081083 |
| C20 | H38 | 1.078566 |
| C22 | H39 | 1.079055 |
Solvation input
| CPCM Dielectric | -0.02212854Eh |
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 | -1817.04380384 | Eh |
| Nuclear Repulsion | 2189.48345064 | Eh |
| Electronic Energy | -4006.52725448 | Eh |
| One Electron Energy | -6844.33650007 | Eh |
| Two Electron Energy | 2837.80924559 | Eh |
| Potential Energy | -3628.95300597 | Eh |
| Kinetic Energy | 1811.90920213 | Eh |
| Virial Ratio | 2.00283381 | |
| Dispersion correction | -0.022868629 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.55793 | 22.05987 | -0.49806 |
| y | 27.82362 | -28.71082 | -0.88720 |
| z | -2.34789 | 1.45939 | -0.88850 |
| μ [Debye] | 3.43342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04380384 | Eh |
| Final Single Point Energy | -1817.06667247 | |
| CPCM Dielectric | -0.02212854 | Eh |
| Nuclear Repulsion | 2189.48345064 | Eh |
| Dispersion correction | -0.022868629 | Eh |
Report data
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