Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_26 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255527 |
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 | 1.542576 |
C1 | C2 | 1.436299 |
C1 | O18 | 1.230767 |
C2 | C3 | 1.453323 |
C2 | C11 | 1.419363 |
C3 | C4 | 1.519903 |
C3 | O16 | 1.232046 |
C4 | C7 | 1.542901 |
C4 | C5 | 1.500511 |
C4 | H10 | 1.097951 |
C5 | C6 | 1.524705 |
C5 | O17 | 1.203303 |
C6 | C21 | 1.557223 |
C6 | O19 | 1.398175 |
C7 | C34 | 1.501949 |
C7 | H9 | 1.090401 |
C7 | H8 | 1.086415 |
C11 | C12 | 1.490984 |
C11 | O15 | 1.283442 |
C12 | C24 | 1.528965 |
C12 | H13 | 1.096059 |
C12 | H14 | 1.091323 |
O15 | H56 | 1.019630 |
O18 | Ag57 | 2.327297 |
O19 | H20 | 0.971329 |
C21 | C45 | 1.513825 |
C21 | H22 | 1.091418 |
C21 | H23 | 1.089724 |
C24 | C30 | 1.527026 |
C24 | C26 | 1.526013 |
C24 | H25 | 1.091617 |
C26 | H28 | 1.093169 |
C26 | H29 | 1.090993 |
C26 | H27 | 1.089780 |
C30 | H31 | 1.093794 |
C30 | H33 | 1.090388 |
C30 | H32 | 1.089736 |
C34 | C36 | 1.333178 |
C34 | H35 | 1.086452 |
C36 | C41 | 1.502195 |
C36 | C37 | 1.500671 |
C37 | H40 | 1.092722 |
C37 | H39 | 1.092217 |
C37 | H38 | 1.086367 |
C41 | H44 | 1.092822 |
C41 | H43 | 1.092303 |
C41 | H42 | 1.088847 |
C45 | C47 | 1.352150 |
C45 | H46 | 1.086746 |
C47 | C48 | 1.505495 |
C47 | C52 | 1.501280 |
C48 | H51 | 1.092394 |
C48 | H50 | 1.091052 |
C48 | H49 | 1.089196 |
C52 | H55 | 1.092240 |
C52 | H53 | 1.091115 |
C52 | H54 | 1.087496 |
Value | Units | |
---|---|---|
Total Energy | -1341.36532604 | Eh |
Nuclear Repulsion | 2935.92384678 | Eh |
Electronic Energy | -4277.28917282 | Eh |
One Electron Energy | -7704.09338465 | Eh |
Two Electron Energy | 3426.80421182 | Eh |
Potential Energy | -2587.08944155 | Eh |
Kinetic Energy | 1245.72411551 | Eh |
Virial Ratio | 2.07677560 | |
Dispersion correction | -0.035416839 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 204.28733 | -206.61055 | -2.32322 |
y | 85.89013 | -85.82205 | 0.06807 |
z | 74.29137 | -73.73523 | 0.55615 |
μ [Debye] | 6.07446 |
Total Energy | -1341.36532604 | Eh |
Nuclear Repulsion | 2935.92384678 | Eh |
Zero point vibrational energy | 0.48040084 | Eh |
Dispersion correction | -0.035416839 | Eh |