GENERAL INFO

Title: /Rsb2/Rsb2-opt Rsb2_opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5907
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C16H17
Calculation type: Geometry optimization Minimum
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 H19 1.100266
C1 H17 1.100161
C1 C2 1.524792
C1 H18 1.101339
C2 H20 1.103905
C2 C9 1.553675
C2 C3 1.512416
C3 C8 1.400659
C3 C4 1.399509
C4 H21 1.094009
C4 C5 1.393284
C5 H22 1.092820
C5 C6 1.394564
C6 C7 1.394196
C6 H23 1.092360
C7 C8 1.393736
C7 H24 1.093573
C8 H25 1.092981
C9 H26 1.103838
C9 H27 1.103394
C9 C10 1.487351
C10 C11 1.415781
C10 H28 1.095858
C11 C16 1.423885
C11 C12 1.422831
C12 H29 1.091079
C12 C13 1.386411
C13 C14 1.400471
C13 H30 1.093424
C14 H31 1.092688
C14 C15 1.400912
C15 C16 1.385466
C15 H32 1.093566
C16 H33 1.094052

Solvation input

CPCM Dielectric -0.00506739377431Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -618.72575875853499 Eh
Nuclear Repulsion 1049.68706767493654 Eh
Electronic Energy -1668.40764281209590 Eh
One Electron Energy -2918.79232929745831 Eh
Two Electron Energy 1250.38468648536241 Eh
Potential Energy -1231.21711955434148 Eh
Kinetic Energy 612.49136079580660 Eh
Virial Ratio 2.01017875248824

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 -618.72575876 Eh
CPCM Dielectric -0.00506739 Eh
Nuclear Repulsion 1049.68706767 Eh
Zero point vibrational energy 0.28280438 Eh
<S^2> 0.792 (expected value: 0.75)

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