GENERAL INFO
| Title: | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_1mer_1R_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254967 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H38O6Ag |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.539287 |
| C1 | C2 | 1.447101 |
| C1 | O17 | 1.218495 |
| C2 | C3 | 1.463258 |
| C2 | C10 | 1.396410 |
| C3 | C4 | 1.455971 |
| C3 | O15 | 1.245395 |
| C4 | C7 | 1.519505 |
| C4 | C5 | 1.418293 |
| C5 | C6 | 1.523969 |
| C5 | O16 | 1.245786 |
| C6 | C20 | 1.556060 |
| C6 | O18 | 1.393712 |
| C7 | C33 | 1.510648 |
| C7 | H9 | 1.091332 |
| C7 | H8 | 1.088690 |
| C10 | C11 | 1.490757 |
| C10 | O14 | 1.296225 |
| C11 | C23 | 1.543265 |
| C11 | H12 | 1.090822 |
| C11 | H13 | 1.087720 |
| O14 | H55 | 1.011329 |
| O18 | H19 | 0.968758 |
| C20 | C44 | 1.506187 |
| C20 | H22 | 1.094874 |
| C20 | H21 | 1.090836 |
| C23 | C25 | 1.525398 |
| C23 | C29 | 1.524257 |
| C23 | H24 | 1.093597 |
| C25 | H27 | 1.092071 |
| C25 | H26 | 1.091956 |
| C25 | H28 | 1.090534 |
| C29 | H30 | 1.092285 |
| C29 | H32 | 1.090633 |
| C29 | H31 | 1.090462 |
| C33 | Ag56 | 2.377822 |
| C33 | C35 | 1.362562 |
| C33 | H34 | 1.088529 |
| C35 | Ag56 | 2.427952 |
| C35 | C40 | 1.509252 |
| C35 | C36 | 1.506631 |
| C36 | H37 | 1.092845 |
| C36 | H38 | 1.090039 |
| C36 | H39 | 1.087721 |
| C40 | H42 | 1.092840 |
| C40 | H43 | 1.090826 |
| C40 | H41 | 1.089214 |
| C44 | Ag56 | 2.361441 |
| C44 | C46 | 1.361316 |
| C44 | H45 | 1.087000 |
| C46 | Ag56 | 2.454132 |
| C46 | C51 | 1.507718 |
| C46 | C47 | 1.505120 |
| C47 | H49 | 1.093066 |
| C47 | H48 | 1.089954 |
| C47 | H50 | 1.087714 |
| C51 | H52 | 1.092728 |
| C51 | H53 | 1.090818 |
| C51 | H54 | 1.089003 |
| C57 | C61 | 1.506941 |
| C57 | H60 | 1.090881 |
| C57 | H58 | 1.089727 |
| C57 | H59 | 1.089360 |
| C61 | C63 | 1.506514 |
| C61 | O67 | 1.500959 |
| C61 | H62 | 1.092695 |
| C63 | H64 | 1.090550 |
| C63 | H65 | 1.089570 |
| C63 | H66 | 1.089131 |
| O67 | H68 | 1.096852 |
| O67 | H69 | 0.971348 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1535.75122290 | Eh |
| Nuclear Repulsion | 3884.37106298 | Eh |
| Electronic Energy | -5420.12228589 | Eh |
| One Electron Energy | -9858.00462133 | Eh |
| Two Electron Energy | 4437.88233545 | Eh |
| Potential Energy | -2974.51951641 | Eh |
| Kinetic Energy | 1438.76829351 | Eh |
| Virial Ratio | 2.06740691 | |
| Dispersion correction | -0.045764773 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 162.63673 | -164.26496 | -1.62822 |
| y | -87.56879 | 88.02534 | 0.45655 |
| z | -16.69158 | 15.81292 | -0.87866 |
| μ [Debye] | 4.84383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1535.7512229 | Eh |
| Final Single Point Energy | -1535.79707087 | |
| Nuclear Repulsion | 3884.37106298 | Eh |
| Zero point vibrational energy | 0.58911523 | Eh |
| Dispersion correction | -0.045764773 | Eh |
| Total enthalpy | -1535.17049671 | Eh |
| Final Gibbs free energy | -1535.26992501 | Eh |
Report data
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