Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_16 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255071 |
Program: | Orca 5.0.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O5Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.536607 |
C1 | C2 | 1.459148 |
C1 | O18 | 1.212633 |
C2 | C3 | 1.440335 |
C2 | C11 | 1.403304 |
C3 | C4 | 1.528019 |
C3 | O16 | 1.236050 |
C4 | C7 | 1.534008 |
C4 | C5 | 1.518730 |
C4 | H10 | 1.100372 |
C5 | C6 | 1.532210 |
C5 | O17 | 1.201207 |
C6 | C21 | 1.555258 |
C6 | O19 | 1.393314 |
C7 | C34 | 1.515749 |
C7 | H8 | 1.090271 |
C7 | H9 | 1.087066 |
C11 | C12 | 1.487813 |
C11 | O15 | 1.294895 |
C12 | C24 | 1.545212 |
C12 | H13 | 1.090429 |
C12 | H14 | 1.087341 |
O15 | H56 | 0.999408 |
O19 | H20 | 0.966501 |
C21 | C45 | 1.507751 |
C21 | H22 | 1.094727 |
C21 | H23 | 1.088382 |
C24 | C26 | 1.525778 |
C24 | C30 | 1.524287 |
C24 | H25 | 1.094257 |
C26 | H28 | 1.093447 |
C26 | H27 | 1.091593 |
C26 | H29 | 1.090698 |
C30 | H31 | 1.091938 |
C30 | H32 | 1.090326 |
C30 | H33 | 1.090136 |
C34 | Ag57 | 2.311058 |
C34 | C36 | 1.366137 |
C34 | H35 | 1.087009 |
C36 | Ag57 | 2.457826 |
C36 | C41 | 1.508820 |
C36 | C37 | 1.500887 |
C37 | H39 | 1.093248 |
C37 | H38 | 1.090388 |
C37 | H40 | 1.085591 |
C41 | H44 | 1.092728 |
C41 | H43 | 1.090864 |
C41 | H42 | 1.089480 |
C45 | Ag57 | 2.345179 |
C45 | C47 | 1.367461 |
C45 | H46 | 1.087401 |
C47 | Ag57 | 2.392181 |
C47 | C52 | 1.508051 |
C47 | C48 | 1.503809 |
C48 | H49 | 1.093258 |
C48 | H50 | 1.089852 |
C48 | H51 | 1.087511 |
C52 | H54 | 1.092948 |
C52 | H53 | 1.090703 |
C52 | H55 | 1.089360 |
Value | Units | |
---|---|---|
Total Energy | -1333.37402035 | Eh |
Nuclear Repulsion | 3127.34458992 | Eh |
Electronic Energy | -4460.71861027 | Eh |
One Electron Energy | -8081.22181089 | Eh |
Two Electron Energy | 3620.50320062 | Eh |
Potential Energy | -2576.40084281 | Eh |
Kinetic Energy | 1243.02682246 | Eh |
Virial Ratio | 2.07268322 | |
DLPNO-CCSD(T) CCSD Energy | -1338.80608134 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.02707029 | |
T1 diagnostic | 0.012016320 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 116.70036 | -117.97702 | -1.27666 |
y | -21.17367 | 21.66394 | 0.49027 |
z | -22.18803 | 24.25311 | 2.06508 |
μ [Debye] | 6.29565 |
Total Energy | -1333.37402035 | Eh |
Nuclear Repulsion | 3127.34458992 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1338.80608134 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.02707029 |