GENERAL INFO
| Title: | propiconazole_RR_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207332 |
| 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 | 1.732162 |
| Cl2 | C21 | 1.727707 |
| O3 | C9 | 1.426391 |
| O3 | C8 | 1.398624 |
| O4 | C10 | 1.415908 |
| O4 | C8 | 1.392434 |
| N5 | C12 | 1.437709 |
| N5 | C20 | 1.335761 |
| N5 | N6 | 1.334411 |
| N6 | C22 | 1.307270 |
| N7 | C22 | 1.348197 |
| N7 | C20 | 1.310458 |
| C8 | C12 | 1.532884 |
| C8 | C13 | 1.527735 |
| C9 | C10 | 1.521872 |
| C9 | C11 | 1.513865 |
| C9 | H23 | 1.097432 |
| C10 | H24 | 1.097838 |
| C10 | H25 | 1.088793 |
| C11 | C14 | 1.524589 |
| C11 | H27 | 1.094948 |
| C11 | H26 | 1.093778 |
| C12 | H28 | 1.088962 |
| C12 | H29 | 1.088713 |
| C13 | C15 | 1.394236 |
| C13 | C16 | 1.391447 |
| C14 | C17 | 1.520509 |
| C14 | H30 | 1.094563 |
| C14 | H31 | 1.094165 |
| C15 | C18 | 1.386939 |
| C16 | C19 | 1.384594 |
| C16 | H32 | 1.081139 |
| C17 | H35 | 1.091827 |
| C17 | H34 | 1.091717 |
| C17 | H33 | 1.090810 |
| C18 | C21 | 1.383738 |
| C18 | H36 | 1.081259 |
| C19 | C21 | 1.383149 |
| C19 | H37 | 1.081063 |
| C20 | H38 | 1.078313 |
| C22 | H39 | 1.079090 |
Solvation input
| CPCM Dielectric | -0.02350934Eh |
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 | -1817.04576497 | Eh |
| Nuclear Repulsion | 2154.03621616 | Eh |
| Electronic Energy | -3971.08198113 | Eh |
| One Electron Energy | -6773.24623675 | Eh |
| Two Electron Energy | 2802.16425562 | Eh |
| Potential Energy | -3628.96402943 | Eh |
| Kinetic Energy | 1811.91826446 | Eh |
| Virial Ratio | 2.00282987 | |
| Dispersion correction | -0.021300365 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.93691 | 27.01598 | -0.92093 |
| y | 22.79294 | -23.85875 | -1.06581 |
| z | -8.30030 | 7.61052 | -0.68978 |
| μ [Debye] | 3.98655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04576497 | Eh |
| Final Single Point Energy | -1817.06706534 | |
| CPCM Dielectric | -0.02350934 | Eh |
| Nuclear Repulsion | 2154.03621616 | Eh |
| Dispersion correction | -0.021300365 | Eh |
Report data
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