GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255006 |
| 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 | 1.534350 |
| C1 | C2 | 1.441028 |
| C1 | O17 | 1.220989 |
| C2 | C3 | 1.450963 |
| C2 | C10 | 1.402612 |
| C3 | C4 | 1.470481 |
| C3 | O15 | 1.243049 |
| C4 | C7 | 1.509168 |
| C4 | C5 | 1.344168 |
| C5 | C6 | 1.502647 |
| C5 | O16 | 1.341307 |
| C6 | C20 | 1.552489 |
| C6 | O18 | 1.420713 |
| C7 | C33 | 1.512724 |
| C7 | H8 | 1.091395 |
| C7 | H9 | 1.085642 |
| C10 | C11 | 1.488721 |
| C10 | O14 | 1.293277 |
| C11 | C23 | 1.543691 |
| C11 | H12 | 1.090722 |
| C11 | H13 | 1.088182 |
| O14 | H55 | 1.010396 |
| O16 | H93 | 0.982714 |
| O18 | H19 | 0.968962 |
| C20 | C44 | 1.496523 |
| C20 | H22 | 1.094614 |
| C20 | H21 | 1.090692 |
| C23 | C25 | 1.525296 |
| C23 | C29 | 1.524173 |
| C23 | H24 | 1.093153 |
| C25 | H28 | 1.092115 |
| C25 | H26 | 1.091882 |
| C25 | H27 | 1.090320 |
| C29 | H32 | 1.092369 |
| C29 | H31 | 1.090690 |
| C29 | H30 | 1.090359 |
| C33 | Ag56 | 2.341339 |
| C33 | C35 | 1.363464 |
| C33 | H34 | 1.087109 |
| C35 | Ag56 | 2.386032 |
| C35 | C36 | 1.508996 |
| C35 | C40 | 1.506369 |
| C36 | H37 | 1.092820 |
| C36 | H38 | 1.090940 |
| C36 | H39 | 1.089153 |
| C40 | H43 | 1.093129 |
| C40 | H41 | 1.090062 |
| C40 | H42 | 1.087526 |
| C44 | C46 | 1.330739 |
| C44 | H45 | 1.085049 |
| C46 | C47 | 1.502143 |
| C46 | C51 | 1.501505 |
| C47 | H48 | 1.093391 |
| C47 | H50 | 1.092607 |
| C47 | H49 | 1.088914 |
| C51 | H54 | 1.093229 |
| C51 | H52 | 1.092401 |
| C51 | H53 | 1.087939 |
| Ag56 | O70 | 2.247717 |
| C57 | C61 | 1.512715 |
| C57 | H60 | 1.093459 |
| C57 | H59 | 1.090345 |
| C57 | H58 | 1.089343 |
| C61 | C63 | 1.515996 |
| C61 | O67 | 1.438788 |
| C61 | H62 | 1.095219 |
| C63 | H64 | 1.092016 |
| C63 | H65 | 1.090426 |
| C63 | H66 | 1.090024 |
| O67 | H68 | 0.962961 |
| C69 | C72 | 1.516094 |
| C69 | C87 | 1.512838 |
| C69 | O70 | 1.440579 |
| C69 | H91 | 1.093577 |
| O70 | H71 | 0.974165 |
| C72 | H73 | 1.093398 |
| C72 | H74 | 1.090107 |
| C72 | H75 | 1.089563 |
| C76 | C78 | 1.515640 |
| C76 | C82 | 1.512467 |
| C76 | O77 | 1.444756 |
| C76 | H86 | 1.094594 |
| O77 | H92 | 0.957704 |
| C78 | H79 | 1.091300 |
| C78 | H81 | 1.091056 |
| C78 | H80 | 1.090073 |
| C82 | H85 | 1.092192 |
| C82 | H84 | 1.091043 |
| C82 | H83 | 1.089145 |
| C87 | H89 | 1.095174 |
| C87 | H90 | 1.089549 |
| C87 | H88 | 1.089142 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1924.58351533 | Eh |
| Nuclear Repulsion | 5728.34581855 | Eh |
| Electronic Energy | -7652.92933388 | Eh |
| One Electron Energy | -14062.35627269 | Eh |
| Two Electron Energy | 6409.42693881 | Eh |
| Potential Energy | -3750.56025651 | Eh |
| Kinetic Energy | 1825.97674118 | Eh |
| Virial Ratio | 2.05400221 | |
| Dispersion correction | -0.068441752 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -113.52820 | 114.23105 | 0.70285 |
| y | -116.94657 | 118.20142 | 1.25485 |
| z | 40.26275 | -38.68653 | 1.57621 |
| μ [Debye] | 5.42369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1924.58351533 | Eh |
| Final Single Point Energy | -1924.66868496 | |
| Nuclear Repulsion | 5728.34581855 | Eh |
| Zero point vibrational energy | 0.81382797 | Eh |
| Dispersion correction | -0.068441752 | Eh |
| Total enthalpy | -1923.8026791 | Eh |
| Final Gibbs free energy | -1923.93238986 | Eh |
Report data
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