GENERAL INFO

Title: /TSdp-Rsb-2-1/TSdp-Rsb-2-1-sp TSdp_Rsb_2_1_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5876
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C16H17
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 C2 1.491198
C1 H18 1.099665
C1 H19 1.101162
C1 H17 1.106095
C2 H20 1.094981
C2 C3 1.438506
C3 C4 1.413517
C3 C8 1.415110
C4 H21 1.091718
C4 C5 1.389865
C5 H22 1.093060
C5 C6 1.396205
C6 H23 1.092655
C6 C7 1.399052
C7 C8 1.387691
C7 H24 1.093332
C8 H25 1.094194
C9 H26 1.092559
C9 H27 1.092158
C9 C10 1.366503
C10 H28 1.095746
C10 C11 1.452060
C11 C16 1.409898
C11 C12 1.409674
C12 H29 1.093885
C12 C13 1.390914
C13 C14 1.395828
C13 H30 1.093142
C14 C15 1.398056
C14 H31 1.092745
C15 H32 1.092948
C15 C16 1.388099
C16 H33 1.091448

Solvation input

CPCM Dielectric -0.00578093769598Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -615.95718209512347 Eh
Nuclear Repulsion 1036.75572243020110 Eh
Electronic Energy -1652.70712358762853 Eh
One Electron Energy -2892.43729554237416 Eh
Two Electron Energy 1239.73017195474563 Eh
Potential Energy -1231.49800367909575 Eh
Kinetic Energy 615.54082158397227 Eh
Virial Ratio 2.00067641413299

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 -615.9571821 Eh
CPCM Dielectric -0.00578094 Eh
Nuclear Repulsion 1036.75572243 Eh
<S^2> 2.218 (expected value: 0.75)

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