GENERAL INFO

Title: /TSbb-Rp2-15/TSbb-Rp2-15-opt TSbb_Rp2_15_opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5887
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C17H19
Calculation type: Geometry optimization TS
Method: DFT ( PBE0 )

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 1.514595
C1 H2 1.095979
C1 H3 1.098287
C4 H22 1.102162
C4 C23 1.509424
C4 C5 1.544020
C5 H7 1.101286
C5 H6 1.102015
C5 C8 1.525470
C8 C9 1.491277
C8 C20 1.512908
C8 H21 1.295253
C9 C10 1.405615
C9 C18 1.408179
C10 C12 1.394075
C10 H11 1.091456
C12 H13 1.093202
C12 C14 1.393349
C14 H15 1.092732
C14 C16 1.396113
C16 H17 1.093218
C16 C18 1.390821
C18 H19 1.092481
C20 H34 1.104809
C20 H36 1.100831
C20 H35 1.099154
C23 C32 1.399391
C23 C24 1.402296
C24 C26 1.392630
C24 H25 1.093827
C26 H27 1.093200
C26 C28 1.396051
C28 C29 1.393605
C28 H31 1.092880
C29 H30 1.093150
C29 C32 1.395045
C32 H33 1.094025

Solvation input

CPCM Dielectric -0.00562205703101Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -657.91975739779639 Eh
Nuclear Repulsion 1099.33241950229808 Eh
Electronic Energy -1757.24656197760396 Eh
One Electron Energy -3069.50048515329217 Eh
Two Electron Energy 1312.25392317568821 Eh
Potential Energy -1308.51102286227615 Eh
Kinetic Energy 650.59126546447976 Eh
Virial Ratio 2.01126435647439

IR spectrum / Vibrational frequencies

Selected frequency :

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 -657.9197574 Eh
CPCM Dielectric -0.00562206 Eh
Nuclear Repulsion 1099.3324195 Eh
Zero point vibrational energy 0.30596057 Eh
<S^2> 0.763 (expected value: 0.75)

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