GENERAL INFO
| Title: | /low-field_CCS Chlorantraniliprole_C6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495084 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C18H15BrCl2N5O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.853531 |
| Cl2 | C19 | 1.721738 |
| Cl3 | C24 | 1.701288 |
| O4 | C15 | 1.213787 |
| O5 | C21 | 1.234735 |
| N6 | H29 | 1.005751 |
| N6 | C11 | 1.416539 |
| N6 | C15 | 1.350256 |
| N7 | C22 | 1.393523 |
| N7 | C14 | 1.371493 |
| N7 | N8 | 1.353829 |
| N8 | C23 | 1.305154 |
| N9 | H43 | 1.004032 |
| N9 | C28 | 1.444176 |
| N9 | C21 | 1.336232 |
| N10 | C22 | 1.341190 |
| N10 | H36 | 1.038998 |
| N10 | C26 | 1.336369 |
| C11 | C12 | 1.396992 |
| C11 | C13 | 1.394697 |
| C12 | C16 | 1.387357 |
| C12 | C18 | 1.502622 |
| C13 | C17 | 1.389837 |
| C13 | C21 | 1.500685 |
| C14 | C15 | 1.490724 |
| C14 | C20 | 1.362717 |
| C16 | C19 | 1.382715 |
| C16 | H30 | 1.081842 |
| C17 | H31 | 1.081423 |
| C17 | C19 | 1.382496 |
| C18 | H32 | 1.087274 |
| C18 | H34 | 1.093247 |
| C18 | H33 | 1.090634 |
| C20 | C23 | 1.414819 |
| C20 | H35 | 1.076776 |
| C22 | C24 | 1.395073 |
| C24 | C25 | 1.388064 |
| C25 | C27 | 1.384746 |
| C25 | H37 | 1.082014 |
| C26 | H38 | 1.079138 |
| C26 | C27 | 1.370876 |
| C27 | H39 | 1.079671 |
| C28 | H41 | 1.086757 |
| C28 | H40 | 1.088842 |
| C28 | H42 | 1.091896 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.66962077544122 | Eh |
| Nuclear Repulsion | 3445.85822204849410 | Eh |
| Electronic Energy | -8059.52784306946069 | Eh |
| One Electron Energy | -13206.99214661601400 | Eh |
| Two Electron Energy | 5147.46430354655331 | Eh |
| Potential Energy | -9217.68769903814064 | Eh |
| Kinetic Energy | 4604.01807826269942 | Eh |
| Virial Ratio | 2.00209633028122 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.447205297 | -52.458025929 | -0.010820633 |
| y | 25.342337861 | -23.292143398 | 2.050194463 |
| z | 36.666280495 | -34.596612244 | 2.069668251 |
| μ [Debye] | 7.404856174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.66962078 | Eh |
| Dispersion correction | -0.02704046 | Eh |
| Final Single Point Energy | -4613.70378813 | Eh |
| Nuclear Repulsion | 3445.85822205 | Eh |
| Zero point vibrational energy | 0.31923834 | Eh |
| Total enthalpy | -4613.35821772 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04032637 | Eh |
| Rotational entropy | 0.01767506 | Eh |
| Translational entropy | 0.02110504 | Eh |
| Final entropy | 0.07910647 | Eh |
| Final Gibbs free energy | -4613.43732419 | Eh |
Report data
This HTML file
