GENERAL INFO
| Title: | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_cis_IPA_1mer_zwit |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254922 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H37O6Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.530220 |
| C1 | C2 | 1.437751 |
| C1 | O17 | 1.227877 |
| C2 | C3 | 1.474880 |
| C2 | C10 | 1.391950 |
| C3 | C4 | 1.414677 |
| C3 | O15 | 1.266191 |
| C4 | C7 | 1.506305 |
| C4 | C5 | 1.396831 |
| C5 | C6 | 1.522308 |
| C5 | O16 | 1.254517 |
| C6 | C20 | 1.554033 |
| C6 | O18 | 1.418400 |
| C7 | C33 | 1.510343 |
| C7 | H8 | 1.092307 |
| C7 | H9 | 1.089329 |
| C10 | C11 | 1.495928 |
| C10 | O14 | 1.296209 |
| C11 | C23 | 1.539393 |
| C11 | H12 | 1.091717 |
| C11 | H13 | 1.088061 |
| O14 | H55 | 1.050615 |
| O18 | H19 | 0.970465 |
| C20 | C44 | 1.496268 |
| C20 | H22 | 1.094086 |
| C20 | H21 | 1.090442 |
| C23 | C25 | 1.525335 |
| C23 | C29 | 1.524312 |
| C23 | H24 | 1.092735 |
| C25 | H28 | 1.092788 |
| C25 | H27 | 1.091164 |
| C25 | H26 | 1.091142 |
| C29 | H32 | 1.093186 |
| C29 | H30 | 1.091220 |
| C29 | H31 | 1.091019 |
| C33 | Ag56 | 2.345024 |
| C33 | C35 | 1.362889 |
| C33 | H34 | 1.088591 |
| C35 | Ag56 | 2.392859 |
| C35 | C36 | 1.509968 |
| C35 | C40 | 1.508480 |
| C36 | H37 | 1.093567 |
| C36 | H38 | 1.090951 |
| C36 | H39 | 1.089401 |
| C40 | H43 | 1.093432 |
| C40 | H41 | 1.090666 |
| C40 | H42 | 1.087893 |
| C44 | C46 | 1.329810 |
| C44 | H45 | 1.084773 |
| C46 | C47 | 1.501679 |
| C46 | C51 | 1.500993 |
| C47 | H50 | 1.093458 |
| C47 | H48 | 1.093426 |
| C47 | H49 | 1.089068 |
| C51 | H54 | 1.093469 |
| C51 | H52 | 1.093000 |
| C51 | H53 | 1.087588 |
| Ag56 | O58 | 2.226948 |
| C57 | C60 | 1.517903 |
| C57 | C64 | 1.513385 |
| C57 | O58 | 1.434169 |
| C57 | H68 | 1.094604 |
| O58 | H59 | 0.981429 |
| C60 | H61 | 1.093906 |
| C60 | H62 | 1.090690 |
| C60 | H63 | 1.089470 |
| C64 | H66 | 1.094224 |
| C64 | H65 | 1.089776 |
| C64 | H67 | 1.089358 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1535.39347660 | Eh |
| Nuclear Repulsion | 3806.96822242 | Eh |
| Electronic Energy | -5342.36169902 | Eh |
| One Electron Energy | -9732.35718807 | Eh |
| Two Electron Energy | 4389.99548905 | Eh |
| Potential Energy | -2973.86846401 | Eh |
| Kinetic Energy | 1438.47498741 | Eh |
| Virial Ratio | 2.06737586 | |
| Dispersion correction | -0.043577339 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -153.39288 | 155.22775 | 1.83487 |
| y | -115.35941 | 116.66750 | 1.30809 |
| z | -42.09637 | 42.15598 | 0.05961 |
| μ [Debye] | 5.72971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1535.3934766 | Eh |
| Final Single Point Energy | -1535.43705317 | |
| Nuclear Repulsion | 3806.96822242 | Eh |
| Zero point vibrational energy | 0.57884302 | Eh |
| Dispersion correction | -0.043577339 | Eh |
| Total enthalpy | -1534.82056073 | Eh |
| Final Gibbs free energy | -1534.92121454 | Eh |
Report data
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