Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_57 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255315 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O5Ag |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.543648 |
C1 | C2 | 1.435449 |
C1 | O18 | 1.233353 |
C2 | C3 | 1.473433 |
C2 | C11 | 1.411741 |
C3 | C4 | 1.536023 |
C3 | O16 | 1.209040 |
C4 | C7 | 1.546037 |
C4 | C5 | 1.503185 |
C4 | H10 | 1.092723 |
C5 | C6 | 1.530530 |
C5 | O17 | 1.203498 |
C6 | C21 | 1.523773 |
C6 | O19 | 1.429444 |
C7 | C34 | 1.505993 |
C7 | H9 | 1.092285 |
C7 | H8 | 1.086306 |
C11 | C12 | 1.490753 |
C11 | O15 | 1.291830 |
C12 | C24 | 1.535467 |
C12 | H14 | 1.095270 |
C12 | H13 | 1.090753 |
O15 | H56 | 1.001155 |
O19 | H20 | 0.960003 |
C21 | C45 | 1.514071 |
C21 | H22 | 1.089808 |
C21 | H23 | 1.089351 |
C24 | C26 | 1.527698 |
C24 | C30 | 1.527603 |
C24 | H25 | 1.094089 |
C26 | H27 | 1.091683 |
C26 | H28 | 1.090342 |
C26 | H29 | 1.088599 |
C30 | H32 | 1.091904 |
C30 | H33 | 1.090088 |
C30 | H31 | 1.090053 |
C34 | Ag57 | 2.379971 |
C34 | C36 | 1.364574 |
C34 | H35 | 1.088610 |
C36 | Ag57 | 2.412532 |
C36 | C37 | 1.508638 |
C36 | C41 | 1.505470 |
C37 | H39 | 1.092811 |
C37 | H38 | 1.090754 |
C37 | H40 | 1.089129 |
C41 | H42 | 1.093072 |
C41 | H44 | 1.089925 |
C41 | H43 | 1.087823 |
C45 | Ag57 | 2.377554 |
C45 | C47 | 1.361520 |
C45 | H46 | 1.086230 |
C47 | C48 | 1.508852 |
C47 | C52 | 1.503049 |
C48 | H49 | 1.092683 |
C48 | H51 | 1.090920 |
C48 | H50 | 1.089146 |
C52 | H55 | 1.092787 |
C52 | H53 | 1.090483 |
C52 | H54 | 1.086130 |
Value | Units | |
---|---|---|
Total Energy | -1341.35105394 | Eh |
Nuclear Repulsion | 3009.07481293 | Eh |
Electronic Energy | -4350.42586687 | Eh |
One Electron Energy | -7849.00521529 | Eh |
Two Electron Energy | 3498.57934843 | Eh |
Potential Energy | -2586.77571036 | Eh |
Kinetic Energy | 1245.42465642 | Eh |
Virial Ratio | 2.07702304 | |
Dispersion correction | -0.034192543 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -181.86186 | 184.83916 | 2.97730 |
y | 32.28933 | -32.85526 | -0.56593 |
z | -34.58819 | 34.08650 | -0.50170 |
μ [Debye] | 7.80803 |
Total Energy | -1341.35105394 | Eh |
Nuclear Repulsion | 3009.07481293 | Eh |
Zero point vibrational energy | 0.48120123 | Eh |
Dispersion correction | -0.034192543 | Eh |