GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBG_Ag_193frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291979
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C12H17O2
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
C1 C2 1.460190
C1 C3 1.366142
C1 O9 1.319630
C2 C7 1.459294
C2 C29 1.341884
C3 C8 1.405030
C3 H4 1.082949
C5 C8 1.401395
C5 C7 1.369028
C5 H6 1.082527
C7 O10 1.318092
C8 C12 1.493565
O9 H28 0.961508
O10 H11 0.961718
C12 C15 1.541274
C12 H14 1.092475
C12 H13 1.090134
C15 C18 1.524711
C15 H17 1.092299
C15 H16 1.091875
C18 C21 1.527582
C18 H19 1.096500
C18 H20 1.094629
C21 C24 1.524202
C21 H23 1.093630
C21 H22 1.091815
C24 H26 1.092747
C24 H25 1.091176
C24 H27 1.089411
C29 H31 1.081771
C29 H30 1.081759

Total SCF energy

Value Units
Total Energy -614.04768992 Eh
Nuclear Repulsion 885.50248630 Eh
Electronic Energy -1499.55017622 Eh
One Electron Energy -2576.71450511 Eh
Two Electron Energy 1077.16432889 Eh
Potential Energy -1227.63190375 Eh
Kinetic Energy 613.58421383 Eh
Virial Ratio 2.00075536
DLPNO-CCSD(T) CCSD Energy -616.53182501 Eh
DLPNO-CCSD(T) CCSD(T) Energy -616.63913524
T1 diagnostic 0.012621251

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -20.81925 22.59686 1.77761
y 1.81011 -1.97897 -0.16886
z -2.62417 3.03393 0.40976
μ [Debye] 4.65663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -614.04768992 Eh
Final Single Point Energy -616.63913524
Nuclear Repulsion 885.5024863 Eh
DLPNO-CCSD(T) CCSD Energy -616.53182501 Eh
DLPNO-CCSD(T) CCSD(T) Energy -616.63913524

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