GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_2S_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255011 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C27H46O7Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.542498 |
| C1 | C2 | 1.454255 |
| C1 | O17 | 1.212706 |
| C2 | C3 | 1.446452 |
| C2 | C10 | 1.401071 |
| C3 | C4 | 1.523429 |
| C3 | O15 | 1.231528 |
| C4 | C7 | 1.530302 |
| C4 | C5 | 1.513525 |
| C4 | H81 | 1.100299 |
| C5 | C6 | 1.516124 |
| C5 | O16 | 1.208622 |
| C6 | C20 | 1.556574 |
| C6 | O18 | 1.387911 |
| C7 | C33 | 1.508206 |
| C7 | H9 | 1.091585 |
| C7 | H8 | 1.087689 |
| C10 | C11 | 1.487047 |
| C10 | O14 | 1.295431 |
| C11 | C23 | 1.545976 |
| C11 | H12 | 1.090724 |
| C11 | H13 | 1.087483 |
| O14 | H55 | 0.998565 |
| O18 | H19 | 0.969842 |
| C20 | C44 | 1.502812 |
| C20 | H22 | 1.094946 |
| C20 | H21 | 1.090763 |
| C23 | C25 | 1.525173 |
| C23 | C29 | 1.524364 |
| C23 | H24 | 1.093621 |
| C25 | H26 | 1.091902 |
| C25 | H27 | 1.091794 |
| C25 | H28 | 1.090301 |
| C29 | H30 | 1.092189 |
| C29 | H32 | 1.090453 |
| C29 | H31 | 1.090270 |
| C33 | Ag56 | 2.367053 |
| C33 | C35 | 1.361984 |
| C33 | H34 | 1.088070 |
| C35 | Ag56 | 2.437124 |
| C35 | C40 | 1.506890 |
| C35 | C36 | 1.504204 |
| C36 | H37 | 1.093292 |
| C36 | H38 | 1.089520 |
| C36 | H39 | 1.087169 |
| C40 | H42 | 1.092833 |
| C40 | H43 | 1.090847 |
| C40 | H41 | 1.089267 |
| C44 | C46 | 1.347816 |
| C44 | H45 | 1.085983 |
| C46 | C51 | 1.505131 |
| C46 | C47 | 1.503170 |
| C47 | H49 | 1.092871 |
| C47 | H48 | 1.090824 |
| C47 | H50 | 1.088427 |
| C51 | H52 | 1.092568 |
| C51 | H53 | 1.092045 |
| C51 | H54 | 1.088813 |
| Ag56 | O69 | 2.243881 |
| C57 | C71 | 1.518566 |
| C57 | C58 | 1.516390 |
| C57 | O62 | 1.433795 |
| C57 | H75 | 1.092453 |
| C58 | H59 | 1.093073 |
| C58 | H61 | 1.089789 |
| C58 | H60 | 1.089673 |
| O62 | H63 | 0.965094 |
| C64 | C76 | 1.516435 |
| C64 | C65 | 1.512759 |
| C64 | O69 | 1.433747 |
| C64 | H80 | 1.096109 |
| C65 | H67 | 1.093464 |
| C65 | H66 | 1.091394 |
| C65 | H68 | 1.089180 |
| O69 | H70 | 0.980740 |
| C71 | H74 | 1.091606 |
| C71 | H73 | 1.090809 |
| C71 | H72 | 1.090410 |
| C76 | H79 | 1.090742 |
| C76 | H77 | 1.090606 |
| C76 | H78 | 1.090143 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1730.20548263 | Eh |
| Nuclear Repulsion | 4718.77015517 | Eh |
| Electronic Energy | -6448.97563780 | Eh |
| One Electron Energy | -11783.92885339 | Eh |
| Two Electron Energy | 5334.95321559 | Eh |
| Potential Energy | -3362.57001811 | Eh |
| Kinetic Energy | 1632.36453548 | Eh |
| Virial Ratio | 2.05993817 | |
| Dispersion correction | -0.056596485 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 123.32656 | -124.63206 | -1.30550 |
| y | 8.95185 | -8.43783 | 0.51401 |
| z | 12.00426 | -11.37775 | 0.62651 |
| μ [Debye] | 3.90566 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1730.20548263 | Eh |
| Final Single Point Energy | -1730.26264593 | |
| Nuclear Repulsion | 4718.77015517 | Eh |
| Zero point vibrational energy | 0.70273784 | Eh |
| Dispersion correction | -0.056596485 | Eh |
| Total enthalpy | -1729.51478925 | Eh |
| Final Gibbs free energy | -1729.62984746 | Eh |
Report data
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