GENERAL INFO
| Title: | propiconazole_RR_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207228 |
| 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 | 1.727777 |
| O3 | C9 | 1.426094 |
| O3 | C8 | 1.398528 |
| O4 | C10 | 1.414683 |
| O4 | C8 | 1.395644 |
| N5 | C12 | 1.438672 |
| N5 | C20 | 1.335403 |
| N5 | N6 | 1.335372 |
| N6 | C22 | 1.307504 |
| N7 | C22 | 1.348238 |
| N7 | C20 | 1.310888 |
| C8 | C12 | 1.535208 |
| C8 | C13 | 1.526966 |
| C9 | C10 | 1.518858 |
| C9 | C11 | 1.513272 |
| C9 | H23 | 1.098014 |
| C10 | H24 | 1.097605 |
| C10 | H25 | 1.088869 |
| C11 | C14 | 1.525174 |
| C11 | H27 | 1.094967 |
| C11 | H26 | 1.093653 |
| C12 | H29 | 1.088722 |
| C12 | H28 | 1.088318 |
| C13 | C15 | 1.394614 |
| C13 | C16 | 1.391747 |
| C14 | C17 | 1.520211 |
| C14 | H30 | 1.094347 |
| C14 | H31 | 1.094059 |
| C15 | C18 | 1.387017 |
| C16 | C19 | 1.384544 |
| C16 | H32 | 1.080296 |
| C17 | H33 | 1.091633 |
| C17 | H35 | 1.091563 |
| C17 | H34 | 1.090678 |
| C18 | C21 | 1.383394 |
| C18 | H36 | 1.081058 |
| C19 | C21 | 1.383207 |
| C19 | H37 | 1.080936 |
| C20 | H38 | 1.077935 |
| C22 | H39 | 1.078793 |
Solvation input
| CPCM Dielectric | -0.02314413Eh |
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 | -1817.04600853 | Eh |
| Nuclear Repulsion | 2146.22299568 | Eh |
| Electronic Energy | -3963.26900421 | Eh |
| One Electron Energy | -6757.67198245 | Eh |
| Two Electron Energy | 2794.40297824 | Eh |
| Potential Energy | -3628.96037008 | Eh |
| Kinetic Energy | 1811.91436154 | Eh |
| Virial Ratio | 2.00283217 | |
| Dispersion correction | -0.021307172 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.69003 | 33.72066 | -0.96936 |
| y | 22.53535 | -23.46996 | -0.93461 |
| z | 7.69155 | -8.06740 | -0.37584 |
| μ [Debye] | 3.55344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04600853 | Eh |
| Final Single Point Energy | -1817.0673157 | |
| CPCM Dielectric | -0.02314413 | Eh |
| Nuclear Repulsion | 2146.22299568 | Eh |
| Dispersion correction | -0.021307172 | Eh |
Report data
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