GENERAL INFO
| Title: | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_2mer_1S_1R_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254971 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C27H46O7Ag |
| Calculation type: | Geometry optimization TS |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.534748 |
| C1 | C2 | 1.444588 |
| C1 | O17 | 1.219860 |
| C2 | C3 | 1.458534 |
| C2 | C10 | 1.398601 |
| C3 | C4 | 1.453588 |
| C3 | O15 | 1.248931 |
| C4 | C7 | 1.516774 |
| C4 | C5 | 1.395271 |
| C5 | C6 | 1.522618 |
| C5 | O16 | 1.265884 |
| C6 | C20 | 1.548642 |
| C6 | O18 | 1.416037 |
| C7 | C33 | 1.512351 |
| C7 | H8 | 1.092299 |
| C7 | H9 | 1.089097 |
| C10 | C11 | 1.490674 |
| C10 | O14 | 1.294934 |
| C11 | C23 | 1.542141 |
| C11 | H12 | 1.090787 |
| C11 | H13 | 1.088143 |
| O14 | H55 | 1.013476 |
| O18 | H19 | 0.972484 |
| C20 | C44 | 1.499292 |
| C20 | H22 | 1.095057 |
| C20 | H21 | 1.092170 |
| C23 | C25 | 1.525417 |
| C23 | C29 | 1.524170 |
| C23 | H24 | 1.093377 |
| C25 | H26 | 1.092111 |
| C25 | H28 | 1.092108 |
| C25 | H27 | 1.090547 |
| C29 | H32 | 1.092377 |
| C29 | H31 | 1.090597 |
| C29 | H30 | 1.090535 |
| C33 | Ag56 | 2.323014 |
| C33 | C35 | 1.364250 |
| C33 | H34 | 1.088260 |
| C35 | Ag56 | 2.384698 |
| C35 | C36 | 1.508539 |
| C35 | C40 | 1.506854 |
| C36 | H37 | 1.092991 |
| C36 | H38 | 1.090415 |
| C36 | H39 | 1.088781 |
| C40 | H43 | 1.092967 |
| C40 | H41 | 1.089915 |
| C40 | H42 | 1.088158 |
| C44 | C46 | 1.333214 |
| C44 | H45 | 1.084094 |
| C46 | C47 | 1.502807 |
| C46 | C51 | 1.501822 |
| C47 | H48 | 1.093694 |
| C47 | H50 | 1.092521 |
| C47 | H49 | 1.088949 |
| C51 | H52 | 1.092619 |
| C51 | H54 | 1.092248 |
| C51 | H53 | 1.087866 |
| Ag56 | O67 | 2.186827 |
| C57 | C61 | 1.515903 |
| C57 | H60 | 1.091685 |
| C57 | H59 | 1.090377 |
| C57 | H58 | 1.090054 |
| C61 | C63 | 1.511503 |
| C61 | O67 | 1.442739 |
| C61 | H62 | 1.093571 |
| C63 | H65 | 1.096034 |
| C63 | H64 | 1.089654 |
| C63 | H66 | 1.089301 |
| O67 | H68 | 0.978071 |
| C69 | C71 | 1.506781 |
| C69 | C75 | 1.506460 |
| C69 | O70 | 1.493737 |
| C69 | H79 | 1.090838 |
| O70 | H80 | 1.015660 |
| O70 | H81 | 0.990117 |
| C71 | H73 | 1.091117 |
| C71 | H74 | 1.089783 |
| C71 | H72 | 1.089027 |
| C75 | H76 | 1.090361 |
| C75 | H77 | 1.089376 |
| C75 | H78 | 1.089289 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1730.06005243 | Eh |
| Nuclear Repulsion | 4766.21408663 | Eh |
| Electronic Energy | -6496.27413906 | Eh |
| One Electron Energy | -11879.25485625 | Eh |
| Two Electron Energy | 5382.98071719 | Eh |
| Potential Energy | -3362.88703455 | Eh |
| Kinetic Energy | 1632.82698212 | Eh |
| Virial Ratio | 2.05954891 | |
| Dispersion correction | -0.055184272 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -173.70485 | 174.24681 | 0.54196 |
| y | -108.25415 | 110.33796 | 2.08381 |
| z | 63.44736 | -60.46375 | 2.98362 |
| μ [Debye] | 9.35228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1730.06005243 | Eh |
| Nuclear Repulsion | 4766.21408663 | Eh |
| Zero point vibrational energy | 0.70152653 | Eh |
| Dispersion correction | -0.055184272 | Eh |
Report data
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