GENERAL INFO

Title: /TSbb-Rp2-15/TSbb-Rp2-15-sp TSbb_Rp2_15_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5886
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C17H19
Calculation type: Single point
Method: DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C4 1.514576
C1 H2 1.095972
C1 H3 1.098273
C4 H22 1.102156
C4 C23 1.509423
C4 C5 1.544022
C5 H7 1.101284
C5 H6 1.102020
C5 C8 1.525485
C8 C9 1.491325
C8 C20 1.512937
C8 H21 1.295228
C9 C10 1.405618
C9 C18 1.408189
C10 C12 1.394061
C10 H11 1.091457
C12 H13 1.093192
C12 C14 1.393345
C14 H15 1.092726
C14 C16 1.396113
C16 H17 1.093212
C16 C18 1.390811
C18 H19 1.092496
C20 H34 1.104818
C20 H36 1.100835
C20 H35 1.099152
C23 C32 1.399388
C23 C24 1.402305
C24 C26 1.392634
C24 H25 1.093827
C26 H27 1.093205
C26 C28 1.396052
C28 C29 1.393599
C28 H31 1.092874
C29 H30 1.093143
C29 C32 1.395045
C32 H33 1.094029

Solvation input

CPCM Dielectric -0.00609118983623Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -654.96555005480218 Eh
Nuclear Repulsion 1102.52851612324662 Eh
Electronic Energy -1757.48797498821250 Eh
One Electron Energy -3075.23033010500785 Eh
Two Electron Energy 1317.74235511679535 Eh
Potential Energy -1309.34648079725139 Eh
Kinetic Energy 654.38093074244921 Eh
Virial Ratio 2.00089339295338

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -654.96555005 Eh
CPCM Dielectric -0.00609119 Eh
Nuclear Repulsion 1102.52851612 Eh
<S^2> 1.719 (expected value: 0.75)

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