GENERAL INFO
| Title: | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_1mer_1R_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254973 |
| 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 | 1.535354 |
| C1 | C2 | 1.449998 |
| C1 | O17 | 1.216724 |
| C2 | C3 | 1.452506 |
| C2 | C10 | 1.398173 |
| C3 | C4 | 1.464791 |
| C3 | O15 | 1.246299 |
| C4 | C7 | 1.516647 |
| C4 | C5 | 1.376120 |
| C5 | C6 | 1.516457 |
| C5 | O16 | 1.295766 |
| C6 | C20 | 1.551513 |
| C6 | O18 | 1.403747 |
| C7 | C33 | 1.515945 |
| C7 | H8 | 1.092304 |
| C7 | H9 | 1.090947 |
| C10 | C11 | 1.490275 |
| C10 | O14 | 1.296346 |
| C11 | C23 | 1.542458 |
| C11 | H12 | 1.090796 |
| C11 | H13 | 1.087994 |
| O14 | H55 | 1.008041 |
| O16 | Ag56 | 2.210348 |
| O18 | H19 | 0.967504 |
| C20 | C44 | 1.499712 |
| C20 | H22 | 1.094937 |
| C20 | H21 | 1.092751 |
| C23 | C25 | 1.525445 |
| C23 | C29 | 1.524142 |
| C23 | H24 | 1.093394 |
| C25 | H26 | 1.092133 |
| C25 | H28 | 1.092106 |
| C25 | H27 | 1.090536 |
| C29 | H32 | 1.092402 |
| C29 | H31 | 1.090560 |
| C29 | H30 | 1.090519 |
| C33 | Ag56 | 2.373661 |
| C33 | C35 | 1.360960 |
| C33 | H34 | 1.088549 |
| C35 | C36 | 1.507232 |
| C35 | C40 | 1.505725 |
| C36 | H37 | 1.092710 |
| C36 | H38 | 1.090473 |
| C36 | H39 | 1.088816 |
| C40 | H43 | 1.092873 |
| C40 | H41 | 1.090068 |
| C40 | H42 | 1.088360 |
| C44 | C46 | 1.334316 |
| C44 | H45 | 1.084439 |
| C46 | C47 | 1.503164 |
| C46 | C51 | 1.501996 |
| C47 | H48 | 1.093662 |
| C47 | H50 | 1.092556 |
| C47 | H49 | 1.088877 |
| C51 | H54 | 1.092784 |
| C51 | H52 | 1.092524 |
| C51 | H53 | 1.087778 |
| C57 | C58 | 1.506050 |
| C57 | C64 | 1.505844 |
| C57 | O62 | 1.498999 |
| C57 | H68 | 1.091120 |
| C58 | H61 | 1.091256 |
| C58 | H59 | 1.089611 |
| C58 | H60 | 1.089130 |
| O62 | H63 | 0.997005 |
| O62 | H69 | 0.995397 |
| C64 | H67 | 1.090352 |
| C64 | H66 | 1.089357 |
| C64 | H65 | 1.089322 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1535.72559136 | Eh |
| Nuclear Repulsion | 3783.98339494 | Eh |
| Electronic Energy | -5319.70898631 | Eh |
| One Electron Energy | -9658.13146454 | Eh |
| Two Electron Energy | 4338.42247823 | Eh |
| Potential Energy | -2974.62622540 | Eh |
| Kinetic Energy | 1438.90063404 | Eh |
| Virial Ratio | 2.06729093 | |
| Dispersion correction | -0.045543311 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -218.33512 | 220.72346 | 2.38833 |
| y | -55.53581 | 58.14688 | 2.61107 |
| z | 86.91801 | -84.45849 | 2.45952 |
| μ [Debye] | 10.95366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1535.72559136 | Eh |
| Final Single Point Energy | -1535.77115216 | |
| Nuclear Repulsion | 3783.98339494 | Eh |
| Zero point vibrational energy | 0.59071997 | Eh |
| Dispersion correction | -0.045543311 | Eh |
| Total enthalpy | -1535.14265496 | Eh |
| Final Gibbs free energy | -1535.24344 | Eh |
Report data
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