Title: Delta9_THC_Ag_Iso1_21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280845
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 1.460481
O1 C11 1.334861
O2 C14 1.337166
O2 H46 0.962765
C3 C4 1.536921
C3 C6 1.534415
C3 C5 1.528466
C3 H24 1.093757
C4 C9 1.513878
C4 C7 1.506736
C4 H25 1.100410
C5 C12 1.523991
C5 C13 1.516611
C6 C8 1.547112
C6 H26 1.091449
C6 H27 1.089490
C7 C14 1.398608
C7 C11 1.395205
C8 C10 1.506721
C8 H28 1.094744
C8 H29 1.089605
C9 C10 1.331065
C9 H30 1.085243
C10 C16 1.494005
C11 C15 1.421767
C12 H31 1.091606
C12 H33 1.090824
C12 H32 1.088835
C13 H34 1.089625
C13 H35 1.089549
C13 H36 1.089232
C14 C18 1.402100
C15 Ag54 2.257050
C15 C17 1.424874
C15 H37 1.086713
C16 H40 1.092334
C16 H38 1.092246
C16 H39 1.088885
C17 C19 1.510366
C17 C18 1.373980
C18 H41 1.081681
C19 C20 1.535694
C19 H42 1.092216
C19 H43 1.091036
C20 C21 1.530952
C20 H45 1.096722
C20 H44 1.091327
C21 C22 1.529097
C21 H48 1.099235
C21 H47 1.091464
C22 C23 1.527011
C22 H50 1.092322
C22 H49 1.090679
C23 H52 1.112995
C23 H53 1.101416
C23 H51 1.089391

Total SCF energy

Value Units
Total Energy -1108.70644470 Eh
Nuclear Repulsion 2453.14423695 Eh
Electronic Energy -3561.85068165 Eh
One Electron Energy -6428.87701448 Eh
Two Electron Energy 2867.02633283 Eh
Potential Energy -2127.42334849 Eh
Kinetic Energy 1018.71690379 Eh
Virial Ratio 2.08833616
DLPNO-CCSD(T) CCSD Energy -1113.4400271 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1113.63448952
T1 diagnostic 0.010233434

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x -152.93457 154.32259 1.38802
y -40.37672 41.13054 0.75381
z -18.50781 19.05972 0.55192
μ [Debye] 4.25282

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1108.7064447 Eh
Nuclear Repulsion 2453.14423695 Eh
DLPNO-CCSD(T) CCSD Energy -1113.4400271 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1113.63448952

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