GENERAL INFO
| Title: | propiconazole_RR_CONF144_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434841 |
| 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 | 1.731729 |
| Cl2 | C21 | 1.727554 |
| O3 | C9 | 1.427141 |
| O3 | C8 | 1.395813 |
| O4 | C10 | 1.416029 |
| O4 | C8 | 1.391354 |
| N5 | C12 | 1.438237 |
| N5 | C20 | 1.334915 |
| N5 | N6 | 1.334370 |
| N6 | C22 | 1.306983 |
| N7 | C20 | 1.310560 |
| N7 | C22 | 1.347592 |
| C8 | C12 | 1.530333 |
| C8 | C13 | 1.529116 |
| C9 | H23 | 1.094533 |
| C9 | C10 | 1.528456 |
| C9 | C11 | 1.516297 |
| C10 | H25 | 1.088949 |
| C10 | H24 | 1.096968 |
| C11 | H27 | 1.094385 |
| C11 | H26 | 1.093840 |
| C11 | C14 | 1.527397 |
| C12 | H29 | 1.088785 |
| C12 | H28 | 1.088629 |
| C13 | C15 | 1.394048 |
| C13 | C16 | 1.392004 |
| C14 | H31 | 1.094845 |
| C14 | H30 | 1.092249 |
| C14 | C17 | 1.522890 |
| C15 | C18 | 1.387349 |
| C16 | H32 | 1.081362 |
| C16 | C19 | 1.384264 |
| C17 | H34 | 1.091353 |
| C17 | H33 | 1.092118 |
| C17 | H35 | 1.090910 |
| C18 | C21 | 1.383410 |
| C18 | H36 | 1.081429 |
| C19 | C21 | 1.383236 |
| C19 | H37 | 1.081159 |
| C20 | H38 | 1.077449 |
| C22 | H39 | 1.079059 |
Solvation input
| CPCM Dielectric | -0.02372332Eh |
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 | -1817.04389404 | Eh |
| Nuclear Repulsion | 2164.07449482 | Eh |
| Electronic Energy | -3981.11838886 | Eh |
| One Electron Energy | -6793.29061901 | Eh |
| Two Electron Energy | 2812.17223014 | Eh |
| Potential Energy | -3628.96839533 | Eh |
| Kinetic Energy | 1811.92450129 | Eh |
| Virial Ratio | 2.00282539 | |
| Dispersion correction | -0.021783719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.84045 | 24.79529 | -1.04516 |
| y | 23.88570 | -25.12473 | -1.23903 |
| z | -9.06637 | 8.42094 | -0.64543 |
| μ [Debye] | 4.43480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04389404 | Eh |
| Final Single Point Energy | -1817.06567776 | |
| CPCM Dielectric | -0.02372332 | Eh |
| Nuclear Repulsion | 2164.07449482 | Eh |
| Dispersion correction | -0.021783719 | Eh |
Report data
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