GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 2_Me_2-6_octadiene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292009
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C9H16
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 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.541506
C1 C3 1.499583
C1 H10 1.092904
C1 H11 1.091696
C2 C5 1.497117
C2 H13 1.093812
C2 H12 1.093180
C3 C4 1.330938
C3 H14 1.087884
C4 C6 1.502738
C4 C7 1.501490
C5 C8 1.325035
C5 H15 1.089303
C6 H16 1.093499
C6 H18 1.093404
C6 H17 1.089376
C7 H20 1.093302
C7 H21 1.093136
C7 H19 1.087160
C8 C9 1.495643
C8 H22 1.087908
C9 H24 1.092791
C9 H25 1.092387
C9 H23 1.090415

Total SCF energy

Value Units
Total Energy -350.22578557 Eh
Nuclear Repulsion 444.00748019 Eh
Electronic Energy -794.23326576 Eh
One Electron Energy -1352.47293677 Eh
Two Electron Energy 558.23967101 Eh
Potential Energy -700.19997343 Eh
Kinetic Energy 349.97418786 Eh
Virial Ratio 2.00071890
DLPNO-CCSD(T) CCSD Energy -351.83557161 Eh
DLPNO-CCSD(T) CCSD(T) Energy -351.90147929
T1 diagnostic 0.009121031

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.42973 -0.42616 0.00357
y 3.31242 -3.20393 0.10849
z -1.18037 1.12351 -0.05686
μ [Debye] 0.31148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -350.22578557 Eh
Nuclear Repulsion 444.00748019 Eh
DLPNO-CCSD(T) CCSD Energy -351.83557161 Eh
DLPNO-CCSD(T) CCSD(T) Energy -351.90147929

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