GENERAL INFO
| Title: | propiconazole_RS_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206716 |
| 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 | 1.733041 |
| Cl2 | C21 | 1.728076 |
| O3 | C9 | 1.424162 |
| O3 | C8 | 1.391932 |
| O4 | C10 | 1.417709 |
| O4 | C8 | 1.401303 |
| N5 | C12 | 1.438129 |
| N5 | C20 | 1.335773 |
| N5 | N6 | 1.335068 |
| N6 | C22 | 1.308145 |
| N7 | C22 | 1.348430 |
| N7 | C20 | 1.310699 |
| C8 | C12 | 1.536908 |
| C8 | C13 | 1.525688 |
| C9 | C10 | 1.518991 |
| C9 | C11 | 1.512892 |
| C9 | H23 | 1.098305 |
| C10 | H24 | 1.097077 |
| C10 | H25 | 1.090144 |
| C11 | C14 | 1.524296 |
| C11 | H27 | 1.094313 |
| C11 | H26 | 1.094075 |
| C12 | H28 | 1.089242 |
| C12 | H29 | 1.088388 |
| C13 | C15 | 1.394212 |
| C13 | C16 | 1.391076 |
| C14 | C17 | 1.520435 |
| C14 | H30 | 1.094470 |
| C14 | H31 | 1.094065 |
| C15 | C18 | 1.386663 |
| C16 | C19 | 1.384957 |
| C16 | H32 | 1.080823 |
| C17 | H33 | 1.091746 |
| C17 | H34 | 1.091722 |
| C17 | H35 | 1.090713 |
| C18 | C21 | 1.383749 |
| C18 | H36 | 1.081222 |
| C19 | C21 | 1.382946 |
| C19 | H37 | 1.080992 |
| C20 | H38 | 1.078813 |
| C22 | H39 | 1.079083 |
Solvation input
| CPCM Dielectric | -0.02312396Eh |
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 | -1817.04532365 | Eh |
| Nuclear Repulsion | 2150.67227265 | Eh |
| Electronic Energy | -3967.71759631 | Eh |
| One Electron Energy | -6766.70585970 | Eh |
| Two Electron Energy | 2798.98826339 | Eh |
| Potential Energy | -3628.95448001 | Eh |
| Kinetic Energy | 1811.90915636 | Eh |
| Virial Ratio | 2.00283467 | |
| Dispersion correction | -0.021687030 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.77168 | 41.28839 | 0.51671 |
| y | -19.43897 | 18.29685 | -1.14213 |
| z | 2.58332 | -2.21965 | 0.36367 |
| μ [Debye] | 3.31770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04532365 | Eh |
| Final Single Point Energy | -1817.06701068 | |
| CPCM Dielectric | -0.02312396 | Eh |
| Nuclear Repulsion | 2150.67227265 | Eh |
| Dispersion correction | -0.021687030 | Eh |
Report data
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