GENERAL INFO
| Title: | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254963 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C30H54O8Ag |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.538127 |
| C1 | C2 | 1.445383 |
| C1 | O17 | 1.218998 |
| C2 | C3 | 1.466249 |
| C2 | C10 | 1.396512 |
| C3 | C4 | 1.456060 |
| C3 | O15 | 1.244968 |
| C4 | C7 | 1.520100 |
| C4 | C5 | 1.413188 |
| C5 | C6 | 1.515702 |
| C5 | O16 | 1.251794 |
| C6 | C20 | 1.554336 |
| C6 | O18 | 1.394007 |
| C7 | C33 | 1.510970 |
| C7 | H9 | 1.091664 |
| C7 | H8 | 1.088725 |
| C10 | C11 | 1.490720 |
| C10 | O14 | 1.296187 |
| C11 | C23 | 1.543558 |
| C11 | H12 | 1.090915 |
| C11 | H13 | 1.087703 |
| O14 | H55 | 1.012164 |
| O18 | H19 | 0.969927 |
| C20 | C44 | 1.501888 |
| C20 | H22 | 1.095146 |
| C20 | H21 | 1.089313 |
| C23 | C25 | 1.525230 |
| C23 | C29 | 1.524275 |
| C23 | H24 | 1.093429 |
| C25 | H26 | 1.092036 |
| C25 | H27 | 1.091680 |
| C25 | H28 | 1.090487 |
| C29 | H30 | 1.092363 |
| C29 | H32 | 1.090678 |
| C29 | H31 | 1.090451 |
| C33 | Ag56 | 2.408699 |
| C33 | C35 | 1.359281 |
| C33 | H34 | 1.088116 |
| C35 | Ag56 | 2.449458 |
| C35 | C40 | 1.508221 |
| C35 | C36 | 1.505608 |
| C36 | H37 | 1.092955 |
| C36 | H38 | 1.089866 |
| C36 | H39 | 1.087355 |
| C40 | H42 | 1.092922 |
| C40 | H43 | 1.090937 |
| C40 | H41 | 1.089524 |
| C44 | C46 | 1.349433 |
| C44 | H45 | 1.086256 |
| C46 | C51 | 1.505948 |
| C46 | C47 | 1.503834 |
| C47 | H49 | 1.092832 |
| C47 | H48 | 1.090838 |
| C47 | H50 | 1.087732 |
| C51 | H52 | 1.092761 |
| C51 | H53 | 1.091432 |
| C51 | H54 | 1.088943 |
| Ag56 | O80 | 2.283641 |
| C57 | C70 | 1.509703 |
| C57 | C58 | 1.508819 |
| C57 | O62 | 1.493584 |
| C57 | H74 | 1.088993 |
| C58 | H59 | 1.091818 |
| C58 | H60 | 1.089177 |
| C58 | H61 | 1.088915 |
| O62 | H92 | 1.091755 |
| O62 | H93 | 0.974212 |
| C63 | C82 | 1.519524 |
| C63 | C64 | 1.518038 |
| C63 | O68 | 1.428211 |
| C63 | H86 | 1.092421 |
| C64 | H65 | 1.092745 |
| C64 | H67 | 1.090117 |
| C64 | H66 | 1.090066 |
| O68 | H69 | 0.969901 |
| C70 | H72 | 1.091267 |
| C70 | H73 | 1.090261 |
| C70 | H71 | 1.089480 |
| C75 | C87 | 1.517003 |
| C75 | C76 | 1.513204 |
| C75 | O80 | 1.430761 |
| C75 | H91 | 1.097005 |
| C76 | H78 | 1.092482 |
| C76 | H77 | 1.091483 |
| C76 | H79 | 1.089359 |
| O80 | H81 | 0.982526 |
| C82 | H85 | 1.092007 |
| C82 | H84 | 1.091637 |
| C82 | H83 | 1.090409 |
| C87 | H90 | 1.090903 |
| C87 | H88 | 1.090780 |
| C87 | H89 | 1.090169 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1924.56740286 | Eh |
| Nuclear Repulsion | 5752.29299515 | Eh |
| Electronic Energy | -7676.86039801 | Eh |
| One Electron Energy | -14109.99320918 | Eh |
| Two Electron Energy | 6433.13281117 | Eh |
| Potential Energy | -3750.38024392 | Eh |
| Kinetic Energy | 1825.81284105 | Eh |
| Virial Ratio | 2.05408800 | |
| Dispersion correction | -0.069936952 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 143.41796 | -144.00917 | -0.59121 |
| y | -15.36162 | 15.13098 | -0.23064 |
| z | -10.22251 | 9.08463 | -1.13788 |
| μ [Debye] | 3.31166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1924.56740286 | Eh |
| Final Single Point Energy | -1924.63733981 | |
| Nuclear Repulsion | 5752.29299515 | Eh |
| Zero point vibrational energy | 0.81053164 | Eh |
| Dispersion correction | -0.069936952 | Eh |
| Total enthalpy | -1923.77573371 | Eh |
| Final Gibbs free energy | -1923.90255258 | Eh |
Report data
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