GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1S_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255014 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H38O6Ag |
| 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 | 1.543491 |
| C1 | C2 | 1.450267 |
| C1 | O17 | 1.213297 |
| C2 | C3 | 1.454326 |
| C2 | C10 | 1.397393 |
| C3 | C4 | 1.471998 |
| C3 | O15 | 1.240568 |
| C4 | C7 | 1.507539 |
| C4 | C5 | 1.341729 |
| C5 | C6 | 1.503144 |
| C5 | O16 | 1.347463 |
| C6 | C20 | 1.557614 |
| C6 | O18 | 1.387241 |
| C7 | C33 | 1.512775 |
| C7 | H8 | 1.091561 |
| C7 | H9 | 1.090875 |
| C10 | C11 | 1.489086 |
| C10 | O14 | 1.296672 |
| C11 | C23 | 1.544197 |
| C11 | H12 | 1.090754 |
| C11 | H13 | 1.087643 |
| O14 | H55 | 1.003016 |
| O16 | H69 | 0.960997 |
| O18 | H19 | 0.969064 |
| C20 | C44 | 1.501073 |
| C20 | H22 | 1.094885 |
| C20 | H21 | 1.089317 |
| C23 | C25 | 1.525400 |
| C23 | C29 | 1.524277 |
| C23 | H24 | 1.093496 |
| C25 | H27 | 1.092011 |
| C25 | H26 | 1.091958 |
| C25 | H28 | 1.090520 |
| C29 | H30 | 1.092279 |
| C29 | H32 | 1.090495 |
| C29 | H31 | 1.090461 |
| C33 | Ag56 | 2.423267 |
| C33 | C35 | 1.358723 |
| C33 | H34 | 1.087759 |
| C35 | C40 | 1.508880 |
| C35 | C36 | 1.503906 |
| C36 | H37 | 1.092511 |
| C36 | H38 | 1.089131 |
| C36 | H39 | 1.087395 |
| C40 | H42 | 1.092645 |
| C40 | H43 | 1.091134 |
| C40 | H41 | 1.089333 |
| C44 | C46 | 1.357437 |
| C44 | H45 | 1.087145 |
| C46 | C51 | 1.507304 |
| C46 | C47 | 1.505256 |
| C47 | H49 | 1.093017 |
| C47 | H48 | 1.090284 |
| C47 | H50 | 1.087523 |
| C51 | H52 | 1.092748 |
| C51 | H53 | 1.091243 |
| C51 | H54 | 1.088775 |
| C57 | C61 | 1.512022 |
| C57 | H60 | 1.091909 |
| C57 | H58 | 1.091187 |
| C57 | H59 | 1.089028 |
| C61 | C63 | 1.515161 |
| C61 | O67 | 1.444235 |
| C61 | H62 | 1.095063 |
| C63 | H64 | 1.091345 |
| C63 | H65 | 1.090986 |
| C63 | H66 | 1.089880 |
| O67 | H68 | 0.959214 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1535.78508618 | Eh |
| Nuclear Repulsion | 3835.81873951 | Eh |
| Electronic Energy | -5371.60382569 | Eh |
| One Electron Energy | -9760.49838760 | Eh |
| Two Electron Energy | 4388.89456191 | Eh |
| Potential Energy | -2974.63614139 | Eh |
| Kinetic Energy | 1438.85105521 | Eh |
| Virial Ratio | 2.06736905 | |
| Dispersion correction | -0.045302572 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 101.18463 | -104.08000 | -2.89537 |
| y | -14.14470 | 15.24492 | 1.10022 |
| z | 47.34068 | -48.81630 | -1.47563 |
| μ [Debye] | 8.72067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1535.78508618 | Eh |
| Final Single Point Energy | -1535.83333229 | |
| Nuclear Repulsion | 3835.81873951 | Eh |
| Zero point vibrational energy | 0.59212103 | Eh |
| Dispersion correction | -0.045302572 | Eh |
| Total enthalpy | -1535.20265525 | Eh |
| Final Gibbs free energy | -1535.30474838 | Eh |
Report data
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