GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255000 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C30H54O8Ag |
| 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 | 1.538822 |
| C1 | C2 | 1.446586 |
| C1 | O17 | 1.216060 |
| C2 | C3 | 1.460836 |
| C2 | C10 | 1.396094 |
| C3 | C4 | 1.469261 |
| C3 | O15 | 1.240777 |
| C4 | C7 | 1.508836 |
| C4 | C5 | 1.344858 |
| C5 | C6 | 1.504568 |
| C5 | O16 | 1.333954 |
| C6 | C20 | 1.555242 |
| C6 | O18 | 1.397922 |
| C7 | C33 | 1.514663 |
| C7 | H9 | 1.091089 |
| C7 | H8 | 1.087860 |
| C10 | C11 | 1.489779 |
| C10 | O14 | 1.296927 |
| C11 | C23 | 1.543765 |
| C11 | H12 | 1.090862 |
| C11 | H13 | 1.087610 |
| O14 | H55 | 1.005437 |
| O16 | H93 | 0.990135 |
| O18 | H19 | 0.971213 |
| C20 | C44 | 1.500163 |
| C20 | H22 | 1.095107 |
| C20 | H21 | 1.088505 |
| C23 | C25 | 1.525335 |
| C23 | C29 | 1.524361 |
| C23 | H24 | 1.093523 |
| C25 | H26 | 1.092020 |
| C25 | H27 | 1.091709 |
| C25 | H28 | 1.090539 |
| C29 | H30 | 1.092367 |
| C29 | H32 | 1.090579 |
| C29 | H31 | 1.090487 |
| C33 | Ag56 | 2.389450 |
| C33 | C35 | 1.360418 |
| C33 | H34 | 1.088137 |
| C35 | Ag56 | 2.456567 |
| C35 | C40 | 1.508951 |
| C35 | C36 | 1.504296 |
| C36 | H37 | 1.093016 |
| C36 | H38 | 1.090751 |
| C36 | H39 | 1.086789 |
| C40 | H42 | 1.092774 |
| C40 | H43 | 1.091198 |
| C40 | H41 | 1.089450 |
| C44 | C46 | 1.350406 |
| C44 | H45 | 1.086140 |
| C46 | C51 | 1.507539 |
| C46 | C47 | 1.504769 |
| C47 | H49 | 1.092809 |
| C47 | H48 | 1.090858 |
| C47 | H50 | 1.087639 |
| C51 | H52 | 1.092764 |
| C51 | H53 | 1.091994 |
| C51 | H54 | 1.088991 |
| Ag56 | O80 | 2.308261 |
| C57 | C70 | 1.515786 |
| C57 | C58 | 1.514909 |
| C57 | O62 | 1.448070 |
| C57 | H74 | 1.091949 |
| C58 | H59 | 1.092714 |
| C58 | H61 | 1.090170 |
| C58 | H60 | 1.089635 |
| O62 | H92 | 0.959731 |
| C63 | C82 | 1.519073 |
| C63 | C64 | 1.517322 |
| C63 | O68 | 1.432256 |
| C63 | H86 | 1.092680 |
| C64 | H65 | 1.092440 |
| C64 | H67 | 1.089994 |
| C64 | H66 | 1.089637 |
| O68 | H69 | 0.968208 |
| C70 | H73 | 1.092962 |
| C70 | H71 | 1.090407 |
| C70 | H72 | 1.089950 |
| C75 | C87 | 1.517554 |
| C75 | C76 | 1.512933 |
| C75 | O80 | 1.431777 |
| C75 | H91 | 1.096456 |
| C76 | H78 | 1.092680 |
| C76 | H77 | 1.092001 |
| C76 | H79 | 1.089211 |
| O80 | H81 | 0.981731 |
| C82 | H85 | 1.092232 |
| C82 | H84 | 1.091106 |
| C82 | H83 | 1.090137 |
| C87 | H88 | 1.091480 |
| C87 | H90 | 1.090803 |
| C87 | H89 | 1.090055 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1924.60673416 | Eh |
| Nuclear Repulsion | 5721.98494959 | Eh |
| Electronic Energy | -7646.59168375 | Eh |
| One Electron Energy | -14049.21249453 | Eh |
| Two Electron Energy | 6402.62081078 | Eh |
| Potential Energy | -3750.46092368 | Eh |
| Kinetic Energy | 1825.85418951 | Eh |
| Virial Ratio | 2.05408567 | |
| Dispersion correction | -0.069677337 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 115.03543 | -117.08372 | -2.04829 |
| y | 11.69693 | -11.25160 | 0.44533 |
| z | -21.90190 | 20.42513 | -1.47676 |
| μ [Debye] | 6.51745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1924.60673416 | Eh |
| Final Single Point Energy | -1924.67641221 | |
| Nuclear Repulsion | 5721.98494959 | Eh |
| Zero point vibrational energy | 0.8145258 | Eh |
| Dispersion correction | -0.069677337 | Eh |
| Total enthalpy | -1923.8102644 | Eh |
| Final Gibbs free energy | -1923.93743814 | Eh |
Report data
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