GENERAL INFO
| Title: | /low-field_CCS Chlorantraniliprole_C8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495085 |
| 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 | 1.852667 |
| Cl2 | C19 | 1.722492 |
| Cl3 | C24 | 1.702581 |
| O4 | C15 | 1.237427 |
| O5 | C21 | 1.230874 |
| N6 | C11 | 1.423081 |
| N6 | C15 | 1.329432 |
| N6 | H29 | 1.017653 |
| N7 | C22 | 1.395402 |
| N7 | C14 | 1.387884 |
| N7 | N8 | 1.351080 |
| N8 | C23 | 1.303422 |
| N9 | H43 | 1.002858 |
| N9 | C28 | 1.450278 |
| N9 | C21 | 1.337714 |
| N10 | C22 | 1.338725 |
| N10 | C26 | 1.335045 |
| N10 | H36 | 1.074616 |
| C11 | C12 | 1.392822 |
| C11 | C13 | 1.401765 |
| C12 | C16 | 1.391334 |
| C12 | C18 | 1.500789 |
| C13 | C17 | 1.385664 |
| C13 | C21 | 1.504606 |
| C14 | C15 | 1.490988 |
| C14 | C20 | 1.362750 |
| C16 | C19 | 1.380931 |
| C16 | H30 | 1.082028 |
| C17 | C19 | 1.384409 |
| C17 | H31 | 1.081376 |
| C18 | H34 | 1.089596 |
| C18 | H33 | 1.088126 |
| C18 | H32 | 1.090005 |
| C20 | C23 | 1.413402 |
| C20 | H35 | 1.079286 |
| C22 | C24 | 1.399341 |
| C24 | C25 | 1.388603 |
| C25 | C27 | 1.385937 |
| C25 | H37 | 1.082066 |
| C26 | C27 | 1.370740 |
| C26 | H38 | 1.080392 |
| C27 | H39 | 1.079676 |
| C28 | H41 | 1.088151 |
| C28 | H40 | 1.090414 |
| C28 | H42 | 1.086523 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.66378424281174 | Eh |
| Nuclear Repulsion | 3414.37931788677406 | Eh |
| Electronic Energy | -8028.04310082694155 | Eh |
| One Electron Energy | -13144.77249260249664 | Eh |
| Two Electron Energy | 5116.72939177555509 | Eh |
| Potential Energy | -9217.67734481247135 | Eh |
| Kinetic Energy | 4604.01356056965960 | Eh |
| Virial Ratio | 2.00209604588392 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.151133512 | -49.003409654 | -0.852276143 |
| y | 34.277692309 | -31.065445672 | 3.212246637 |
| z | 1.557611648 | -1.837594868 | -0.279983221 |
| μ [Debye] | 8.477303573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.66378424 | Eh |
| Dispersion correction | -0.02373336 | Eh |
| Final Single Point Energy | -4613.70516269 | Eh |
| Nuclear Repulsion | 3414.37931789 | Eh |
| Zero point vibrational energy | 0.31839665 | Eh |
| Total enthalpy | -4613.36041565 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04082961 | Eh |
| Rotational entropy | 0.01775176 | Eh |
| Translational entropy | 0.02110504 | Eh |
| Final entropy | 0.07968641 | Eh |
| Final Gibbs free energy | -4613.44010206 | Eh |
Report data
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