GENERAL INFO
| Title: | propiconazole_RS_CONF200_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434623 |
| 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 | 1.732584 |
| Cl2 | C21 | 1.727320 |
| O3 | C8 | 1.388767 |
| O3 | C9 | 1.423482 |
| O4 | C8 | 1.392284 |
| O4 | C10 | 1.415289 |
| N5 | C20 | 1.335052 |
| N5 | N6 | 1.334155 |
| N5 | C12 | 1.435968 |
| N6 | C22 | 1.307610 |
| N7 | C22 | 1.348815 |
| N7 | C20 | 1.310034 |
| C8 | C13 | 1.529489 |
| C8 | C12 | 1.532735 |
| C9 | C11 | 1.517351 |
| C9 | C10 | 1.539065 |
| C9 | H23 | 1.096562 |
| C10 | H25 | 1.094111 |
| C10 | H24 | 1.091293 |
| C11 | C14 | 1.525530 |
| C11 | H27 | 1.094384 |
| C11 | H26 | 1.095421 |
| C12 | H28 | 1.088414 |
| C12 | H29 | 1.089080 |
| C13 | C16 | 1.391755 |
| C13 | C15 | 1.394417 |
| C14 | H30 | 1.093441 |
| C14 | H31 | 1.094727 |
| C14 | C17 | 1.522492 |
| C15 | C18 | 1.387013 |
| C16 | C19 | 1.384420 |
| C16 | H32 | 1.081103 |
| C17 | H33 | 1.089066 |
| C17 | H35 | 1.091758 |
| C17 | H34 | 1.091567 |
| C18 | H36 | 1.081281 |
| C18 | C21 | 1.383906 |
| C19 | H37 | 1.081126 |
| C19 | C21 | 1.383153 |
| C20 | H38 | 1.078420 |
| C22 | H39 | 1.079097 |
Solvation input
| CPCM Dielectric | -0.02324616Eh |
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 | -1817.04185867 | Eh |
| Nuclear Repulsion | 2194.84441698 | Eh |
| Electronic Energy | -4011.88627565 | Eh |
| One Electron Energy | -6855.00435038 | Eh |
| Two Electron Energy | 2843.11807473 | Eh |
| Potential Energy | -3628.95900824 | Eh |
| Kinetic Energy | 1811.91714957 | Eh |
| Virial Ratio | 2.00282834 | |
| Dispersion correction | -0.023330096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.43706 | 32.57699 | 1.13993 |
| y | -8.15879 | 7.26087 | -0.89792 |
| z | 10.14162 | -9.32723 | 0.81439 |
| μ [Debye] | 4.22958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04185867 | Eh |
| Final Single Point Energy | -1817.06518876 | |
| CPCM Dielectric | -0.02324616 | Eh |
| Nuclear Repulsion | 2194.84441698 | Eh |
| Dispersion correction | -0.023330096 | Eh |
Report data
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