GENERAL INFO
| Title: | /low-field_CCS Chlorantraniliprole_C4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495083 |
| 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 | 1.854817 |
| Cl2 | C19 | 1.722264 |
| Cl3 | C24 | 1.700427 |
| O4 | C15 | 1.212325 |
| O5 | C21 | 1.237256 |
| N6 | C11 | 1.427436 |
| N6 | H29 | 1.006261 |
| N6 | C15 | 1.356509 |
| N7 | C22 | 1.395889 |
| N7 | C14 | 1.368983 |
| N7 | N8 | 1.348760 |
| N8 | C23 | 1.308363 |
| N9 | C21 | 1.332059 |
| N9 | H43 | 1.004380 |
| N9 | C28 | 1.451514 |
| N10 | C22 | 1.338831 |
| N10 | C26 | 1.333545 |
| N10 | H36 | 1.046021 |
| C11 | C12 | 1.391520 |
| C11 | C13 | 1.394778 |
| C12 | C18 | 1.499606 |
| C12 | C16 | 1.390319 |
| C13 | C21 | 1.500864 |
| C13 | C17 | 1.387935 |
| C14 | C20 | 1.363439 |
| C14 | C15 | 1.487642 |
| C16 | C19 | 1.383343 |
| C16 | H30 | 1.081869 |
| C17 | H31 | 1.081855 |
| C17 | C19 | 1.384732 |
| C18 | H33 | 1.087486 |
| C18 | H34 | 1.091071 |
| C18 | H32 | 1.089788 |
| C20 | H35 | 1.076457 |
| C20 | C23 | 1.415075 |
| C22 | C24 | 1.389623 |
| C24 | C25 | 1.389088 |
| C25 | H37 | 1.081990 |
| C25 | C27 | 1.384464 |
| C26 | H38 | 1.080004 |
| C26 | C27 | 1.373497 |
| C27 | H39 | 1.079722 |
| C28 | H42 | 1.089090 |
| C28 | H40 | 1.086072 |
| C28 | H41 | 1.089122 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.67637731292143 | Eh |
| Nuclear Repulsion | 3442.29164550320002 | Eh |
| Electronic Energy | -8055.96802222004681 | Eh |
| One Electron Energy | -13200.78119558179242 | Eh |
| Two Electron Energy | 5144.81317336174561 | Eh |
| Potential Energy | -9217.70491012081402 | Eh |
| Kinetic Energy | 4604.02853280789259 | Eh |
| Virial Ratio | 2.00209552230971 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.388758288 | -52.496633623 | 0.892124665 |
| y | 26.636453096 | -25.948882862 | 0.687570234 |
| z | -25.044301067 | 22.649687288 | -2.394613779 |
| μ [Debye] | 6.726317164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.67637731 | Eh |
| Dispersion correction | -0.02633025 | Eh |
| Final Single Point Energy | -4613.71096821 | Eh |
| Nuclear Repulsion | 3442.2916455 | Eh |
| Zero point vibrational energy | 0.31875749 | Eh |
| Total enthalpy | -4613.36544051 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04163566 | Eh |
| Rotational entropy | 0.01762835 | Eh |
| Translational entropy | 0.02110504 | Eh |
| Final entropy | 0.08036905 | Eh |
| Final Gibbs free energy | -4613.44580956 | Eh |
Report data
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