Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_18 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255069 |
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 | 1.544281 |
C1 | C2 | 1.437565 |
C1 | O18 | 1.235822 |
C2 | C3 | 1.469949 |
C2 | C11 | 1.408946 |
C3 | C4 | 1.528047 |
C3 | O16 | 1.210793 |
C4 | C7 | 1.545925 |
C4 | C5 | 1.509044 |
C4 | H10 | 1.091796 |
C5 | C6 | 1.533171 |
C5 | O17 | 1.206250 |
C6 | C21 | 1.532747 |
C6 | O19 | 1.418266 |
C7 | C34 | 1.508930 |
C7 | H9 | 1.092916 |
C7 | H8 | 1.087895 |
C11 | C12 | 1.488124 |
C11 | O15 | 1.295729 |
C12 | C24 | 1.544908 |
C12 | H14 | 1.092527 |
C12 | H13 | 1.083304 |
O15 | H56 | 0.998399 |
O19 | H20 | 0.960775 |
C21 | C45 | 1.513954 |
C21 | H23 | 1.091699 |
C21 | H22 | 1.086671 |
C24 | C26 | 1.526572 |
C24 | C30 | 1.523942 |
C24 | H25 | 1.092828 |
C26 | H28 | 1.094176 |
C26 | H27 | 1.092788 |
C26 | H29 | 1.090146 |
C30 | H33 | 1.092084 |
C30 | H32 | 1.090461 |
C30 | H31 | 1.090309 |
C34 | Ag57 | 2.343269 |
C34 | C36 | 1.366786 |
C34 | H35 | 1.087999 |
C36 | Ag57 | 2.398807 |
C36 | C41 | 1.508052 |
C36 | C37 | 1.504176 |
C37 | H39 | 1.093140 |
C37 | H40 | 1.089982 |
C37 | H38 | 1.087559 |
C41 | H44 | 1.092863 |
C41 | H42 | 1.090771 |
C41 | H43 | 1.089312 |
C45 | Ag57 | 2.315622 |
C45 | C47 | 1.366137 |
C45 | H46 | 1.087608 |
C47 | C48 | 1.508944 |
C47 | C52 | 1.499728 |
C48 | H51 | 1.092708 |
C48 | H50 | 1.090931 |
C48 | H49 | 1.089593 |
C52 | H54 | 1.093269 |
C52 | H53 | 1.090429 |
C52 | H55 | 1.085103 |
Value | Units | |
---|---|---|
Total Energy | -1333.36790723 | Eh |
Nuclear Repulsion | 3114.21349053 | Eh |
Electronic Energy | -4447.58139776 | Eh |
One Electron Energy | -8055.42627118 | Eh |
Two Electron Energy | 3607.84487343 | Eh |
Potential Energy | -2576.38547283 | Eh |
Kinetic Energy | 1243.01756560 | Eh |
Virial Ratio | 2.07268630 | |
DLPNO-CCSD(T) CCSD Energy | -1338.79799907 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.01904326 | |
T1 diagnostic | 0.012096355 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 109.83353 | -111.92599 | -2.09246 |
y | 29.42342 | -30.05688 | -0.63347 |
z | 30.25115 | -31.94230 | -1.69115 |
μ [Debye] | 7.02551 |
Total Energy | -1333.36790723 | Eh |
Nuclear Repulsion | 3114.21349053 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1338.79799907 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.01904326 |