GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_0mer_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255016 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| 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 | 1.544157 |
| C1 | C2 | 1.450858 |
| C1 | O17 | 1.212658 |
| C2 | C3 | 1.452390 |
| C2 | C10 | 1.398483 |
| C3 | C4 | 1.472078 |
| C3 | O15 | 1.241559 |
| C4 | C7 | 1.510532 |
| C4 | C5 | 1.345225 |
| C5 | C6 | 1.507326 |
| C5 | O16 | 1.339416 |
| C6 | C20 | 1.560049 |
| C6 | O18 | 1.386020 |
| C7 | C33 | 1.513572 |
| C7 | H9 | 1.090701 |
| C7 | H8 | 1.090601 |
| C10 | C11 | 1.488347 |
| C10 | O14 | 1.296290 |
| C11 | C23 | 1.544505 |
| C11 | H12 | 1.090682 |
| C11 | H13 | 1.087607 |
| O14 | H55 | 1.002048 |
| O16 | H57 | 0.960145 |
| O18 | H19 | 0.968737 |
| C20 | C44 | 1.505159 |
| C20 | H22 | 1.094155 |
| C20 | H21 | 1.090630 |
| C23 | C25 | 1.525421 |
| C23 | C29 | 1.524230 |
| C23 | H24 | 1.093610 |
| C25 | H27 | 1.092193 |
| C25 | H26 | 1.091897 |
| C25 | H28 | 1.090489 |
| C29 | H30 | 1.092222 |
| C29 | H32 | 1.090428 |
| C29 | H31 | 1.090388 |
| C33 | Ag56 | 2.347233 |
| C33 | C35 | 1.363223 |
| C33 | H34 | 1.088428 |
| C35 | Ag56 | 2.451701 |
| C35 | C40 | 1.508703 |
| C35 | C36 | 1.504433 |
| C36 | H37 | 1.092590 |
| C36 | H38 | 1.089985 |
| C36 | H39 | 1.087278 |
| C40 | H42 | 1.092643 |
| C40 | H43 | 1.090618 |
| C40 | H41 | 1.089030 |
| C44 | Ag56 | 2.353602 |
| C44 | C46 | 1.365302 |
| C44 | H45 | 1.087412 |
| C46 | Ag56 | 2.409759 |
| C46 | C51 | 1.507739 |
| C46 | C47 | 1.505558 |
| C47 | H49 | 1.093146 |
| C47 | H48 | 1.089872 |
| C47 | H50 | 1.087887 |
| C51 | H52 | 1.092691 |
| C51 | H53 | 1.090734 |
| C51 | H54 | 1.088952 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.37273660 | Eh |
| Nuclear Repulsion | 3028.04187933 | Eh |
| Electronic Energy | -4369.41461593 | Eh |
| One Electron Energy | -7886.98531343 | Eh |
| Two Electron Energy | 3517.57069749 | Eh |
| Potential Energy | -2586.73344299 | Eh |
| Kinetic Energy | 1245.36070638 | Eh |
| Virial Ratio | 2.07709576 | |
| Dispersion correction | -0.034728988 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 136.03614 | -139.20135 | -3.16521 |
| y | -28.83591 | 29.78636 | 0.95045 |
| z | 60.82093 | -61.42050 | -0.59957 |
| μ [Debye] | 8.53735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.3727366 | Eh |
| Final Single Point Energy | -1341.41623139 | |
| Nuclear Repulsion | 3028.04187933 | Eh |
| Zero point vibrational energy | 0.48214477 | Eh |
| Dispersion correction | -0.034728988 | Eh |
| Total enthalpy | -1340.90291838 | Eh |
| Final Gibbs free energy | -1340.99004925 | Eh |
Report data
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