GENERAL INFO

Title: SP_SM3_TPSShD3BJ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114588
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C9H8
Calculation type: Single point
Method: DFT ( tpssh )

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 1.315756
C1 C4 1.306130
C2 C7 1.476048
C2 H3 1.091070
C4 H6 1.089705
C4 H5 1.089711
C7 C8 1.407329
C7 C9 1.405137
C8 H11 1.086816
C8 C10 1.392563
C9 C12 1.396046
C9 H13 1.087514
C10 C14 1.400079
C10 H15 1.086859
C12 C14 1.396560
C12 H16 1.086768
C14 H17 1.086465

Solvation input

CPCM Dielectric -0.00829159861750Eh

Parameters:
Epsilon 8.9300
Refrac 1.4242
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -347.88310802098300 Eh
Nuclear Repulsion 369.19574297043988 Eh
Electronic Energy -717.06482709381339 Eh
One Electron Energy -1198.98414840280907 Eh
Two Electron Energy 481.91932130899562 Eh
Potential Energy -693.92939708327367 Eh
Kinetic Energy 346.04628906229061 Eh
Virial Ratio 2.00530801518973

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.933911714 -0.886490039 0.047421674
y -0.001264077 0.001145775 -0.000118302
z 0.869996609 -0.836141958 0.033854651
μ [Debye] 0.148101271

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -347.88310802 Eh
Dispersion correction -0.02018988 Eh
Final Single Point Energy -347.9032979 Eh
CPCM Dielectric -0.0082916 Eh
Nuclear Repulsion 369.19574297 Eh

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