GENERAL INFO

Title: /bicycle_references REF9_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478922
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C8H14
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

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 C3 1.528564
C1 H9 1.090846
C1 C2 1.548860
C1 C8 1.547793
C2 H11 1.090202
C2 H10 1.091139
C2 C7 1.547689
C3 C4 1.531635
C3 H13 1.093966
C3 H12 1.095723
C4 H15 1.094286
C4 H14 1.092825
C4 C5 1.528118
C5 H17 1.092828
C5 C6 1.531450
C5 H16 1.094310
C6 H18 1.095744
C6 H19 1.093944
C6 C7 1.528642
C7 C8 1.548934
C7 H20 1.090862
C8 H21 1.091132
C8 H22 1.090220

Solvation input

CPCM Dielectric -0.00126404663129Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -313.21733562047581 Eh
Nuclear Repulsion 408.57430846396488 Eh
Electronic Energy -721.79038021873612 Eh
One Electron Energy -1230.76132532223278 Eh
Two Electron Energy 508.97094510349672 Eh
Potential Energy -624.87019635635875 Eh
Kinetic Energy 311.65286073588288 Eh
Virial Ratio 2.00501992788033

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.509445974 -1.488674882 0.020771092
y 0.237252289 -0.233833779 0.003418509
z 0.278846290 -0.275046880 0.003799410
μ [Debye] 0.054370715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -313.21733562 Eh
Dispersion correction -0.00058058 Eh
Final Single Point Energy -313.21854017 Eh
CPCM Dielectric -0.00126405 Eh
Nuclear Repulsion 408.57430846 Eh
Zero point vibrational energy 0.2062815 Eh
Total enthalpy -313.00452935 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00588791 Eh
Rotational entropy 0.01317696 Eh
Translational entropy 0.0190088 Eh
Final entropy 0.03807367 Eh
Final Gibbs free energy -313.04260302 Eh

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