Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_33 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255441 |
Program: | Orca 5.0.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O5Ag |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.527990 |
C1 | C2 | 1.418280 |
C1 | O18 | 1.251937 |
C2 | C3 | 1.486068 |
C2 | C11 | 1.401316 |
C3 | C4 | 1.519384 |
C3 | O16 | 1.205058 |
C4 | C7 | 1.563399 |
C4 | C5 | 1.496993 |
C4 | H10 | 1.090161 |
C5 | C6 | 1.532738 |
C5 | O17 | 1.203767 |
C6 | C21 | 1.558674 |
C6 | O19 | 1.401754 |
C7 | C34 | 1.495600 |
C7 | H8 | 1.091027 |
C7 | H9 | 1.090462 |
C11 | C12 | 1.484359 |
C11 | O15 | 1.299548 |
C12 | C24 | 1.555160 |
C12 | H14 | 1.092067 |
C12 | H13 | 1.085349 |
O15 | H56 | 0.988450 |
O19 | H20 | 0.969877 |
C21 | C45 | 1.508990 |
C21 | H23 | 1.092421 |
C21 | H22 | 1.089355 |
C24 | C30 | 1.525706 |
C24 | C26 | 1.525056 |
C24 | H25 | 1.092481 |
C26 | H27 | 1.090685 |
C26 | H29 | 1.090681 |
C26 | H28 | 1.090401 |
C30 | H32 | 1.094970 |
C30 | H33 | 1.089900 |
C30 | H31 | 1.088838 |
C34 | C36 | 1.332584 |
C34 | H35 | 1.086141 |
C36 | C41 | 1.502094 |
C36 | C37 | 1.501445 |
C37 | H39 | 1.093195 |
C37 | H38 | 1.092305 |
C37 | H40 | 1.088335 |
C41 | H42 | 1.092687 |
C41 | H44 | 1.092204 |
C41 | H43 | 1.088003 |
C45 | Ag57 | 2.453884 |
C45 | C47 | 1.357557 |
C45 | H46 | 1.087789 |
C47 | C48 | 1.506130 |
C47 | C52 | 1.503309 |
C48 | H50 | 1.092632 |
C48 | H51 | 1.090500 |
C48 | H49 | 1.089086 |
C52 | H53 | 1.092883 |
C52 | H55 | 1.090105 |
C52 | H54 | 1.086918 |
Value | Units | |
---|---|---|
Total Energy | -1341.35768955 | Eh |
Nuclear Repulsion | 2920.66247170 | Eh |
Electronic Energy | -4262.02016125 | Eh |
One Electron Energy | -7673.58408744 | Eh |
Two Electron Energy | 3411.56392619 | Eh |
Potential Energy | -2587.07420993 | Eh |
Kinetic Energy | 1245.71652038 | Eh |
Virial Ratio | 2.07677603 | |
Dispersion correction | -0.037042390 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 221.88552 | -224.19266 | -2.30714 |
y | 10.60110 | -10.15081 | 0.45030 |
z | 89.21847 | -89.35631 | -0.13784 |
μ [Debye] | 5.98519 |
Total Energy | -1341.35768955 | Eh |
Nuclear Repulsion | 2920.6624717 | Eh |
Zero point vibrational energy | 0.4816239 | Eh |
Dispersion correction | -0.037042390 | Eh |