Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_1S_1R_enol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255002 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C27H46O7Ag |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.541881 |
C1 | C2 | 1.449643 |
C1 | O17 | 1.214622 |
C2 | C3 | 1.456253 |
C2 | C10 | 1.396415 |
C3 | C4 | 1.469626 |
C3 | O15 | 1.241797 |
C4 | C7 | 1.508294 |
C4 | C5 | 1.345015 |
C5 | C6 | 1.504407 |
C5 | O16 | 1.339780 |
C6 | C20 | 1.558464 |
C6 | O18 | 1.389933 |
C7 | C33 | 1.512545 |
C7 | H9 | 1.091125 |
C7 | H8 | 1.087465 |
C10 | C11 | 1.489361 |
C10 | O14 | 1.297398 |
C11 | C23 | 1.543937 |
C11 | H12 | 1.090892 |
C11 | H13 | 1.087434 |
O14 | H55 | 1.004618 |
O16 | H81 | 0.986157 |
O18 | H19 | 0.969009 |
C20 | C44 | 1.500657 |
C20 | H22 | 1.094918 |
C20 | H21 | 1.089003 |
C23 | C25 | 1.525388 |
C23 | C29 | 1.524307 |
C23 | H24 | 1.093485 |
C25 | H26 | 1.092053 |
C25 | H27 | 1.091751 |
C25 | H28 | 1.090515 |
C29 | H30 | 1.092389 |
C29 | H32 | 1.090537 |
C29 | H31 | 1.090470 |
C33 | Ag56 | 2.385151 |
C33 | C35 | 1.359981 |
C33 | H34 | 1.087883 |
C35 | C40 | 1.508501 |
C35 | C36 | 1.505790 |
C36 | H37 | 1.093059 |
C36 | H38 | 1.090005 |
C36 | H39 | 1.088446 |
C40 | H42 | 1.092854 |
C40 | H43 | 1.091069 |
C40 | H41 | 1.089323 |
C44 | C46 | 1.353971 |
C44 | H45 | 1.086670 |
C46 | C51 | 1.507824 |
C46 | C47 | 1.505760 |
C47 | H49 | 1.092911 |
C47 | H48 | 1.090565 |
C47 | H50 | 1.087662 |
C51 | H52 | 1.092805 |
C51 | H53 | 1.092136 |
C51 | H54 | 1.088164 |
C57 | C76 | 1.515877 |
C57 | C58 | 1.514682 |
C57 | O62 | 1.447945 |
C57 | H80 | 1.091855 |
C58 | H59 | 1.092581 |
C58 | H61 | 1.089922 |
C58 | H60 | 1.089577 |
O62 | H63 | 0.959745 |
C64 | C68 | 1.511892 |
C64 | H65 | 1.093487 |
C64 | H67 | 1.089899 |
C64 | H66 | 1.089048 |
C68 | C70 | 1.515658 |
C68 | O74 | 1.441221 |
C68 | H69 | 1.093971 |
C70 | H71 | 1.091788 |
C70 | H72 | 1.091629 |
C70 | H73 | 1.089838 |
O74 | H75 | 0.959682 |
C76 | H79 | 1.092870 |
C76 | H78 | 1.090010 |
C76 | H77 | 1.089849 |
Value | Units | |
---|---|---|
Total Energy | -1730.19496006 | Eh |
Nuclear Repulsion | 4702.80492323 | Eh |
Electronic Energy | -6432.99988329 | Eh |
One Electron Energy | -11753.05941263 | Eh |
Two Electron Energy | 5320.05952933 | Eh |
Potential Energy | -3362.55693813 | Eh |
Kinetic Energy | 1632.36197807 | Eh |
Virial Ratio | 2.05993339 | |
Dispersion correction | -0.055513424 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 107.68111 | -110.19030 | -2.50919 |
y | -50.92151 | 51.16939 | 0.24789 |
z | 11.57284 | -13.60051 | -2.02767 |
μ [Debye] | 8.22417 |
Total Energy | -1730.19496006 | Eh |
Nuclear Repulsion | 4702.80492323 | Eh |
Zero point vibrational energy | 0.70289459 | Eh |
Dispersion correction | -0.055513424 | Eh |