Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_73 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255194 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O5Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.546381 |
C1 | C2 | 1.439172 |
C1 | O18 | 1.229999 |
C2 | C3 | 1.482110 |
C2 | C11 | 1.401167 |
C3 | C4 | 1.536548 |
C3 | O16 | 1.206466 |
C4 | C7 | 1.544283 |
C4 | C5 | 1.501783 |
C4 | H10 | 1.093744 |
C5 | C6 | 1.530584 |
C5 | O17 | 1.206387 |
C6 | C21 | 1.522490 |
C6 | O19 | 1.423933 |
C7 | C34 | 1.506498 |
C7 | H9 | 1.092222 |
C7 | H8 | 1.086110 |
C11 | C12 | 1.487480 |
C11 | O15 | 1.297922 |
C12 | C24 | 1.547063 |
C12 | H14 | 1.091326 |
C12 | H13 | 1.084959 |
O15 | H56 | 0.995064 |
O19 | H20 | 0.959806 |
C21 | C45 | 1.512461 |
C21 | H23 | 1.091999 |
C21 | H22 | 1.087195 |
C24 | C26 | 1.526148 |
C24 | C30 | 1.524537 |
C24 | H25 | 1.093362 |
C26 | H29 | 1.092855 |
C26 | H27 | 1.092263 |
C26 | H28 | 1.089952 |
C30 | H33 | 1.092350 |
C30 | H32 | 1.090544 |
C30 | H31 | 1.090220 |
C34 | Ag57 | 2.372715 |
C34 | C36 | 1.364922 |
C34 | H35 | 1.088693 |
C36 | Ag57 | 2.413104 |
C36 | C37 | 1.508705 |
C36 | C41 | 1.505294 |
C37 | H39 | 1.092792 |
C37 | H38 | 1.090708 |
C37 | H40 | 1.089260 |
C41 | H42 | 1.092998 |
C41 | H44 | 1.089813 |
C41 | H43 | 1.087724 |
C45 | Ag57 | 2.355918 |
C45 | C47 | 1.363530 |
C45 | H46 | 1.087391 |
C47 | C48 | 1.508053 |
C47 | C52 | 1.502337 |
C48 | H51 | 1.092701 |
C48 | H49 | 1.090700 |
C48 | H50 | 1.089385 |
C52 | H53 | 1.093112 |
C52 | H55 | 1.090168 |
C52 | H54 | 1.086203 |
Value | Units | |
---|---|---|
Total Energy | -1333.38095796 | Eh |
Nuclear Repulsion | 3021.32237373 | Eh |
Electronic Energy | -4354.70333168 | Eh |
One Electron Energy | -7870.77091564 | Eh |
Two Electron Energy | 3516.06758395 | Eh |
Potential Energy | -2576.42375419 | Eh |
Kinetic Energy | 1243.04279624 | Eh |
Virial Ratio | 2.07267502 | |
DLPNO-CCSD(T) CCSD Energy | -1338.80502132 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.02551684 | |
T1 diagnostic | 0.011995009 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -167.24995 | 170.19984 | 2.94989 |
y | 34.95803 | -35.43135 | -0.47332 |
z | -50.20833 | 50.73730 | 0.52897 |
μ [Debye] | 7.71204 |
Total Energy | -1333.38095796 | Eh |
Nuclear Repulsion | 3021.32237373 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1338.80502132 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.02551684 |