GENERAL INFO

Title: /bicycle_references REF4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478912
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C7H12
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 H8 1.085312
C1 C2 1.327030
C1 H9 1.083148
C2 H10 1.086173
C2 C3 1.500269
C3 H12 1.092041
C3 H11 1.096075
C3 C4 1.538093
C4 H13 1.091737
C4 C5 1.532577
C4 H14 1.093875
C5 H15 1.094845
C5 C6 1.497886
C5 H16 1.093507
C6 C7 1.326550
C6 H17 1.088668
C7 H18 1.083137
C7 H19 1.085137

Solvation input

CPCM Dielectric -0.00425688990478Eh

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 -273.88473120643312 Eh
Nuclear Repulsion 289.49265521524546 Eh
Electronic Energy -563.37313147414307 Eh
One Electron Energy -940.45668274830894 Eh
Two Electron Energy 377.08355127416593 Eh
Potential Energy -546.44986353397530 Eh
Kinetic Energy 272.56513232754219 Eh
Virial Ratio 2.00484140751101

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.598260416 -0.337562581 0.260697835
y 0.840473516 -0.653333861 0.187139655
z 0.002573535 -0.137940683 -0.135367148
μ [Debye] 0.885293597

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.88473121 Eh
Dispersion correction -0.00049812 Eh
Final Single Point Energy -273.88626189 Eh
CPCM Dielectric -0.00425689 Eh
Nuclear Repulsion 289.49265522 Eh
Zero point vibrational energy 0.17144003 Eh
Total enthalpy -273.70541857 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00983631 Eh
Rotational entropy 0.0133637 Eh
Translational entropy 0.01881598 Eh
Final entropy 0.04201599 Eh
Final Gibbs free energy -273.74743456 Eh

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