GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_1S_1R_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255008 |
| 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 | 1.533106 |
| C1 | C2 | 1.444718 |
| C1 | O17 | 1.218383 |
| C2 | C3 | 1.451722 |
| C2 | C10 | 1.400199 |
| C3 | C4 | 1.472951 |
| C3 | O15 | 1.242129 |
| C4 | C7 | 1.509764 |
| C4 | C5 | 1.344519 |
| C5 | C6 | 1.502365 |
| C5 | O16 | 1.336782 |
| C6 | C20 | 1.553588 |
| C6 | O18 | 1.417782 |
| C7 | C33 | 1.513071 |
| C7 | H8 | 1.091269 |
| C7 | H9 | 1.087185 |
| C10 | C11 | 1.489027 |
| C10 | O14 | 1.294476 |
| C11 | C23 | 1.543851 |
| C11 | H12 | 1.090698 |
| C11 | H13 | 1.088119 |
| O14 | H55 | 1.007296 |
| O16 | H81 | 0.985716 |
| O18 | H19 | 0.972115 |
| C20 | C44 | 1.496239 |
| C20 | H22 | 1.093707 |
| C20 | H21 | 1.090043 |
| C23 | C25 | 1.525317 |
| C23 | C29 | 1.524296 |
| C23 | H24 | 1.093382 |
| C25 | H28 | 1.092085 |
| C25 | H26 | 1.092050 |
| C25 | H27 | 1.090325 |
| C29 | H32 | 1.092314 |
| C29 | H31 | 1.090645 |
| C29 | H30 | 1.090373 |
| C33 | Ag56 | 2.307344 |
| C33 | C35 | 1.365689 |
| C33 | H34 | 1.088581 |
| C35 | Ag56 | 2.395194 |
| C35 | C36 | 1.508855 |
| C35 | C40 | 1.505010 |
| C36 | H37 | 1.092695 |
| C36 | H38 | 1.090538 |
| C36 | H39 | 1.088878 |
| C40 | H43 | 1.092940 |
| C40 | H41 | 1.090739 |
| C40 | H42 | 1.087281 |
| C44 | C46 | 1.332067 |
| C44 | H45 | 1.085326 |
| C46 | C47 | 1.502534 |
| C46 | C51 | 1.502301 |
| C47 | H48 | 1.094628 |
| C47 | H50 | 1.092513 |
| C47 | H49 | 1.088759 |
| C51 | H54 | 1.093497 |
| C51 | H52 | 1.092246 |
| C51 | H53 | 1.087335 |
| Ag56 | O67 | 2.169440 |
| C57 | C61 | 1.515712 |
| C57 | H60 | 1.093158 |
| C57 | H59 | 1.090134 |
| C57 | H58 | 1.089936 |
| C61 | C63 | 1.510786 |
| C61 | O67 | 1.445439 |
| C61 | H62 | 1.093133 |
| C63 | H65 | 1.096446 |
| C63 | H64 | 1.089281 |
| C63 | H66 | 1.089227 |
| O67 | H68 | 0.980791 |
| C69 | C75 | 1.516231 |
| C69 | C71 | 1.514824 |
| C69 | O70 | 1.445445 |
| C69 | H79 | 1.093294 |
| O70 | H80 | 0.959875 |
| C71 | H74 | 1.092537 |
| C71 | H72 | 1.089915 |
| C71 | H73 | 1.089520 |
| C75 | H78 | 1.092231 |
| C75 | H76 | 1.090136 |
| C75 | H77 | 1.090052 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1730.19530038 | Eh |
| Nuclear Repulsion | 4702.06440160 | Eh |
| Electronic Energy | -6432.25970198 | Eh |
| One Electron Energy | -11751.31937772 | Eh |
| Two Electron Energy | 5319.05967574 | Eh |
| Potential Energy | -3362.52908386 | Eh |
| Kinetic Energy | 1632.33378349 | Eh |
| Virial Ratio | 2.05995190 | |
| Dispersion correction | -0.055835989 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -131.45798 | 132.86537 | 1.40740 |
| y | -114.46321 | 116.23928 | 1.77607 |
| z | 63.21618 | -61.19962 | 2.01656 |
| μ [Debye] | 7.71036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1730.19530038 | Eh |
| Final Single Point Energy | -1730.25174005 | |
| Nuclear Repulsion | 4702.0644016 | Eh |
| Zero point vibrational energy | 0.70362625 | Eh |
| Dispersion correction | -0.055835989 | Eh |
| Total enthalpy | -1729.50318781 | Eh |
| Final Gibbs free energy | -1729.61810495 | Eh |
Report data
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