GENERAL INFO
| Title: | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_trans_IPA_2mer_zwit_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254913 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C27H45O7Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.531350 |
| C1 | C2 | 1.442605 |
| C1 | O17 | 1.223223 |
| C2 | C3 | 1.477211 |
| C2 | C10 | 1.388345 |
| C3 | C4 | 1.419660 |
| C3 | O15 | 1.262759 |
| C4 | C7 | 1.505008 |
| C4 | C5 | 1.389052 |
| C5 | C6 | 1.522053 |
| C5 | O16 | 1.262083 |
| C6 | C20 | 1.557018 |
| C6 | O18 | 1.397333 |
| C7 | C33 | 1.510359 |
| C7 | H9 | 1.091928 |
| C7 | H8 | 1.088865 |
| C10 | C11 | 1.495845 |
| C10 | O14 | 1.299336 |
| C11 | C23 | 1.539607 |
| C11 | H12 | 1.091793 |
| C11 | H13 | 1.087718 |
| O14 | H55 | 1.041183 |
| O18 | H19 | 0.969551 |
| C20 | C44 | 1.499123 |
| C20 | H22 | 1.095787 |
| C20 | H21 | 1.088605 |
| C23 | C25 | 1.525378 |
| C23 | C29 | 1.524399 |
| C23 | H24 | 1.092947 |
| C25 | H26 | 1.092697 |
| C25 | H28 | 1.091401 |
| C25 | H27 | 1.091118 |
| C29 | H30 | 1.093153 |
| C29 | H31 | 1.091327 |
| C29 | H32 | 1.090877 |
| C33 | Ag56 | 2.440027 |
| C33 | C35 | 1.357490 |
| C33 | H34 | 1.088706 |
| C35 | Ag56 | 2.449298 |
| C35 | C40 | 1.509595 |
| C35 | C36 | 1.506769 |
| C36 | H37 | 1.093469 |
| C36 | H38 | 1.090703 |
| C36 | H39 | 1.087379 |
| C40 | H42 | 1.093573 |
| C40 | H43 | 1.091396 |
| C40 | H41 | 1.089978 |
| C44 | C46 | 1.349523 |
| C44 | H45 | 1.086462 |
| C46 | C51 | 1.507979 |
| C46 | C47 | 1.506036 |
| C47 | H49 | 1.093450 |
| C47 | H48 | 1.091168 |
| C47 | H50 | 1.087603 |
| C51 | H52 | 1.093455 |
| C51 | H53 | 1.091728 |
| C51 | H54 | 1.089018 |
| Ag56 | O69 | 2.347704 |
| C57 | C71 | 1.521668 |
| C57 | C58 | 1.518881 |
| C57 | O62 | 1.421477 |
| C57 | H75 | 1.094189 |
| C58 | H59 | 1.091858 |
| C58 | H61 | 1.091063 |
| C58 | H60 | 1.089769 |
| O62 | H63 | 0.980149 |
| C64 | C76 | 1.518943 |
| C64 | C65 | 1.514532 |
| C64 | O69 | 1.421243 |
| C64 | H80 | 1.098209 |
| C65 | H66 | 1.091678 |
| C65 | H67 | 1.091672 |
| C65 | H68 | 1.090046 |
| O69 | H70 | 0.985720 |
| C71 | H73 | 1.092215 |
| C71 | H74 | 1.091478 |
| C71 | H72 | 1.091346 |
| C76 | H77 | 1.091085 |
| C76 | H79 | 1.090916 |
| C76 | H78 | 1.090835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1729.80259050 | Eh |
| Nuclear Repulsion | 4687.58525893 | Eh |
| Electronic Energy | -6417.38784943 | Eh |
| One Electron Energy | -11753.55905401 | Eh |
| Two Electron Energy | 5336.17120458 | Eh |
| Potential Energy | -3361.78900508 | Eh |
| Kinetic Energy | 1631.98641459 | Eh |
| Virial Ratio | 2.05993688 | |
| Dispersion correction | -0.055704499 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 109.56872 | -112.24583 | -2.67711 |
| y | 28.12493 | -26.25142 | 1.87351 |
| z | 22.70750 | -23.07972 | -0.37222 |
| μ [Debye] | 8.35919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.8025905 | Eh |
| Nuclear Repulsion | 4687.58525893 | Eh |
| Zero point vibrational energy | 0.68970219 | Eh |
| Dispersion correction | -0.055704499 | Eh |
Report data
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