Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_69 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255202 |
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 | 1.563062 |
C1 | C2 | 1.465201 |
C1 | O18 | 1.207458 |
C2 | C3 | 1.452563 |
C2 | C11 | 1.408235 |
C3 | C4 | 1.529708 |
C3 | O16 | 1.231222 |
C4 | C7 | 1.552457 |
C4 | C5 | 1.500708 |
C4 | H10 | 1.090847 |
C5 | C6 | 1.521915 |
C5 | O17 | 1.208766 |
C6 | C21 | 1.522743 |
C6 | O19 | 1.421572 |
C7 | C34 | 1.519369 |
C7 | H9 | 1.091963 |
C7 | H8 | 1.085954 |
C11 | C12 | 1.487323 |
C11 | O15 | 1.293419 |
C12 | C24 | 1.548161 |
C12 | H13 | 1.091667 |
C12 | H14 | 1.084899 |
O15 | H56 | 1.003042 |
O19 | H20 | 0.959587 |
C21 | C45 | 1.511397 |
C21 | H23 | 1.092037 |
C21 | H22 | 1.086798 |
C24 | C30 | 1.525450 |
C24 | C26 | 1.524267 |
C24 | H25 | 1.093458 |
C26 | H29 | 1.092313 |
C26 | H27 | 1.090769 |
C26 | H28 | 1.090176 |
C30 | H32 | 1.092124 |
C30 | H33 | 1.091035 |
C30 | H31 | 1.090071 |
C34 | Ag57 | 2.361961 |
C34 | C36 | 1.363917 |
C34 | H35 | 1.088459 |
C36 | Ag57 | 2.457827 |
C36 | C37 | 1.509174 |
C36 | C41 | 1.501290 |
C37 | H38 | 1.092894 |
C37 | H39 | 1.090883 |
C37 | H40 | 1.089265 |
C41 | H44 | 1.093540 |
C41 | H42 | 1.089557 |
C41 | H43 | 1.085090 |
C45 | Ag57 | 2.356727 |
C45 | C47 | 1.363250 |
C45 | H46 | 1.087325 |
C47 | C48 | 1.507722 |
C47 | C52 | 1.503104 |
C48 | H51 | 1.092720 |
C48 | H49 | 1.090667 |
C48 | H50 | 1.089246 |
C52 | H53 | 1.093076 |
C52 | H55 | 1.090150 |
C52 | H54 | 1.086627 |
Value | Units | |
---|---|---|
Total Energy | -1333.37395989 | Eh |
Nuclear Repulsion | 3027.16353062 | Eh |
Electronic Energy | -4360.53749052 | Eh |
One Electron Energy | -7882.53967576 | Eh |
Two Electron Energy | 3522.00218524 | Eh |
Potential Energy | -2576.41595781 | Eh |
Kinetic Energy | 1243.04199792 | Eh |
Virial Ratio | 2.07267008 | |
DLPNO-CCSD(T) CCSD Energy | -1338.79912964 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.02008958 | |
T1 diagnostic | 0.012008839 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -183.16807 | 186.28319 | 3.11512 |
y | -8.60845 | 8.51899 | -0.08946 |
z | -9.70739 | 9.55964 | -0.14775 |
μ [Debye] | 7.93017 |
Total Energy | -1333.37395989 | Eh |
Nuclear Repulsion | 3027.16353062 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1338.79912964 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.02008958 |