Title: Delta9_THC_Ag_Iso1_16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280848
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C21H30O2Ag
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 C5 1.460153
O1 C11 1.334839
O2 C14 1.337172
O2 H46 0.962737
C3 C4 1.536937
C3 C6 1.534420
C3 C5 1.528451
C3 H24 1.093733
C4 C9 1.513787
C4 C7 1.506771
C4 H25 1.100377
C5 C12 1.523999
C5 C13 1.516548
C6 C8 1.547109
C6 H26 1.091395
C6 H27 1.089447
C7 C14 1.398657
C7 C11 1.395272
C8 C10 1.506613
C8 H28 1.094646
C8 H29 1.089572
C9 C10 1.331063
C9 H30 1.085221
C10 C16 1.493944
C11 C15 1.421840
C12 H31 1.091527
C12 H33 1.090812
C12 H32 1.088656
C13 H35 1.089569
C13 H34 1.089545
C13 H36 1.089157
C14 C18 1.402038
C15 Ag54 2.257734
C15 C17 1.424615
C15 H37 1.086783
C16 H39 1.092273
C16 H40 1.092124
C16 H38 1.088757
C17 C19 1.510246
C17 C18 1.374130
C18 H41 1.081676
C19 C20 1.535634
C19 H42 1.092117
C19 H43 1.090861
C20 C21 1.530876
C20 H45 1.096581
C20 H44 1.091356
C21 C22 1.528859
C21 H48 1.099356
C21 H47 1.091436
C22 C23 1.527043
C22 H50 1.092283
C22 H49 1.090561
C23 H52 1.113082
C23 H53 1.101197
C23 H51 1.089357

Total SCF energy

Value Units
Total Energy -1108.70650604 Eh
Nuclear Repulsion 2453.01767284 Eh
Electronic Energy -3561.72417887 Eh
One Electron Energy -6428.62477682 Eh
Two Electron Energy 2866.90059795 Eh
Potential Energy -2127.42729262 Eh
Kinetic Energy 1018.72078659 Eh
Virial Ratio 2.08833207
DLPNO-CCSD(T) CCSD Energy -1113.44002052 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1113.63447667
T1 diagnostic 0.010231877

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x -152.99784 154.38567 1.38784
y -40.50912 41.26197 0.75285
z -18.42287 18.97272 0.54985
μ [Debye] 4.24960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1108.70650604 Eh
Nuclear Repulsion 2453.01767284 Eh
DLPNO-CCSD(T) CCSD Energy -1113.44002052 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1113.63447667

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