GENERAL INFO
| Title: | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_trans_IPA_1mer_zwit |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254916 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H37O6Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.532908 |
| C1 | C2 | 1.444245 |
| C1 | O17 | 1.222483 |
| C2 | C3 | 1.478585 |
| C2 | C10 | 1.387787 |
| C3 | C4 | 1.417431 |
| C3 | O15 | 1.263496 |
| C4 | C7 | 1.506457 |
| C4 | C5 | 1.394117 |
| C5 | C6 | 1.528025 |
| C5 | O16 | 1.256381 |
| C6 | C20 | 1.558769 |
| C6 | O18 | 1.393203 |
| C7 | C33 | 1.510674 |
| C7 | H9 | 1.091725 |
| C7 | H8 | 1.088933 |
| C10 | C11 | 1.495886 |
| C10 | O14 | 1.299960 |
| C11 | C23 | 1.539311 |
| C11 | H12 | 1.091835 |
| C11 | H13 | 1.087693 |
| O14 | H55 | 1.041117 |
| O18 | H19 | 0.968560 |
| C20 | C44 | 1.499468 |
| C20 | H22 | 1.095736 |
| C20 | H21 | 1.088262 |
| C23 | C25 | 1.525467 |
| C23 | C29 | 1.524392 |
| C23 | H24 | 1.092964 |
| C25 | H26 | 1.092697 |
| C25 | H28 | 1.091442 |
| C25 | H27 | 1.091157 |
| C29 | H30 | 1.093154 |
| C29 | H31 | 1.091353 |
| C29 | H32 | 1.090877 |
| C33 | Ag56 | 2.431135 |
| C33 | C35 | 1.358956 |
| C33 | H34 | 1.088758 |
| C35 | Ag56 | 2.436796 |
| C35 | C40 | 1.510805 |
| C35 | C36 | 1.506878 |
| C36 | H37 | 1.093451 |
| C36 | H38 | 1.090534 |
| C36 | H39 | 1.087189 |
| C40 | H42 | 1.093473 |
| C40 | H43 | 1.091621 |
| C40 | H41 | 1.090068 |
| C44 | C46 | 1.355054 |
| C44 | H45 | 1.086798 |
| C46 | C51 | 1.509362 |
| C46 | C47 | 1.506707 |
| C47 | H49 | 1.093466 |
| C47 | H48 | 1.090795 |
| C47 | H50 | 1.087461 |
| C51 | H52 | 1.093349 |
| C51 | H53 | 1.091726 |
| C51 | H54 | 1.089276 |
| C57 | C61 | 1.514281 |
| C57 | H60 | 1.091185 |
| C57 | H58 | 1.091077 |
| C57 | H59 | 1.090248 |
| C61 | C63 | 1.517981 |
| C61 | O67 | 1.424052 |
| C61 | H62 | 1.099069 |
| C63 | H65 | 1.091244 |
| C63 | H64 | 1.091093 |
| C63 | H66 | 1.090894 |
| O67 | H68 | 0.974713 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1535.39312964 | Eh |
| Nuclear Repulsion | 3818.33314628 | Eh |
| Electronic Energy | -5353.72627592 | Eh |
| One Electron Energy | -9754.40185841 | Eh |
| Two Electron Energy | 4400.67558249 | Eh |
| Potential Energy | -2973.87008802 | Eh |
| Kinetic Energy | 1438.47695837 | Eh |
| Virial Ratio | 2.06737416 | |
| Dispersion correction | -0.043806613 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 127.43893 | -129.83635 | -2.39742 |
| y | -6.68187 | 8.96483 | 2.28296 |
| z | 34.65386 | -34.90431 | -0.25045 |
| μ [Debye] | 8.43871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1535.39312964 | Eh |
| Final Single Point Energy | -1535.43693443 | |
| Nuclear Repulsion | 3818.33314628 | Eh |
| Zero point vibrational energy | 0.57877047 | Eh |
| Dispersion correction | -0.043806613 | Eh |
| Total enthalpy | -1534.82038595 | Eh |
| Final Gibbs free energy | -1534.92106607 | Eh |
Report data
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