GENERAL INFO
| Title: | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254969 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C30H54O8Ag |
| Calculation type: | Geometry optimization TS |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.536188 |
| C1 | C2 | 1.442194 |
| C1 | O17 | 1.220053 |
| C2 | C3 | 1.457544 |
| C2 | C10 | 1.398794 |
| C3 | C4 | 1.452703 |
| C3 | O15 | 1.250449 |
| C4 | C7 | 1.518629 |
| C4 | C5 | 1.396425 |
| C5 | C6 | 1.526830 |
| C5 | O16 | 1.265042 |
| C6 | C20 | 1.547063 |
| C6 | O18 | 1.415216 |
| C7 | C33 | 1.511206 |
| C7 | H8 | 1.093090 |
| C7 | H9 | 1.087906 |
| C10 | C11 | 1.490518 |
| C10 | O14 | 1.294760 |
| C11 | C23 | 1.542100 |
| C11 | H12 | 1.090865 |
| C11 | H13 | 1.088144 |
| O14 | H55 | 1.015824 |
| O18 | H19 | 0.971608 |
| C20 | C44 | 1.504673 |
| C20 | H21 | 1.095154 |
| C20 | H22 | 1.095010 |
| C23 | C25 | 1.525506 |
| C23 | C29 | 1.524252 |
| C23 | H24 | 1.093258 |
| C25 | H26 | 1.092247 |
| C25 | H28 | 1.092091 |
| C25 | H27 | 1.090657 |
| C29 | H32 | 1.092380 |
| C29 | H31 | 1.090598 |
| C29 | H30 | 1.090540 |
| C33 | Ag56 | 2.330097 |
| C33 | C35 | 1.363382 |
| C33 | H34 | 1.087148 |
| C35 | Ag56 | 2.378997 |
| C35 | C36 | 1.508892 |
| C35 | C40 | 1.506468 |
| C36 | H37 | 1.092927 |
| C36 | H38 | 1.091014 |
| C36 | H39 | 1.088884 |
| C40 | H43 | 1.092943 |
| C40 | H41 | 1.090192 |
| C40 | H42 | 1.087462 |
| C44 | C46 | 1.333413 |
| C44 | H45 | 1.083441 |
| C46 | C51 | 1.502449 |
| C46 | C47 | 1.502287 |
| C47 | H48 | 1.093283 |
| C47 | H50 | 1.092530 |
| C47 | H49 | 1.089002 |
| C51 | H54 | 1.093438 |
| C51 | H52 | 1.092544 |
| C51 | H53 | 1.089208 |
| Ag56 | O70 | 2.238458 |
| C57 | C61 | 1.513561 |
| C57 | H59 | 1.091934 |
| C57 | H60 | 1.091261 |
| C57 | H58 | 1.089445 |
| C61 | C63 | 1.517396 |
| C61 | O67 | 1.429785 |
| C61 | H62 | 1.097095 |
| C63 | H64 | 1.091381 |
| C63 | H65 | 1.090879 |
| C63 | H66 | 1.090366 |
| O67 | H68 | 0.970823 |
| C69 | C72 | 1.515662 |
| C69 | C83 | 1.512559 |
| C69 | O70 | 1.442614 |
| C69 | H87 | 1.093912 |
| O70 | H71 | 0.975456 |
| C72 | H75 | 1.090913 |
| C72 | H73 | 1.090524 |
| C72 | H74 | 1.090156 |
| C76 | C89 | 1.507518 |
| C76 | C79 | 1.504992 |
| C76 | O77 | 1.496692 |
| C76 | H93 | 1.088587 |
| O77 | H88 | 1.014906 |
| O77 | H78 | 0.987889 |
| C79 | H82 | 1.090217 |
| C79 | H80 | 1.089554 |
| C79 | H81 | 1.089469 |
| C83 | H86 | 1.094888 |
| C83 | H85 | 1.090936 |
| C83 | H84 | 1.089406 |
| C89 | H92 | 1.091875 |
| C89 | H91 | 1.089720 |
| C89 | H90 | 1.089043 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1924.55823921 | Eh |
| Nuclear Repulsion | 5664.57794828 | Eh |
| Electronic Energy | -7589.13618749 | Eh |
| One Electron Energy | -13935.08982029 | Eh |
| Two Electron Energy | 6345.95363280 | Eh |
| Potential Energy | -3750.35651067 | Eh |
| Kinetic Energy | 1825.79827146 | Eh |
| Virial Ratio | 2.05409139 | |
| Dispersion correction | -0.065631883 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -145.89857 | 145.37290 | -0.52567 |
| y | -121.31614 | 122.33771 | 1.02157 |
| z | 79.19593 | -76.39147 | 2.80446 |
| μ [Debye] | 7.70334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1924.55823921 | Eh |
| Nuclear Repulsion | 5664.57794828 | Eh |
| Zero point vibrational energy | 0.81263137 | Eh |
| Dispersion correction | -0.065631883 | Eh |
Report data
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