GENERAL INFO

Title: /bicycle_references REF6_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478916
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 C7 1.544349
C1 H8 1.089798
C1 C2 1.550528
C1 C3 1.531384
C2 H10 1.089657
C2 C6 1.550423
C2 H9 1.090924
C3 C4 1.538832
C3 H12 1.092657
C3 H11 1.093849
C4 H13 1.090730
C4 C5 1.538836
C4 H14 1.091221
C5 H15 1.093869
C5 H16 1.092654
C5 C6 1.531309
C6 H17 1.089807
C6 C7 1.544387
C7 H18 1.092595
C7 H19 1.090275

Solvation input

CPCM Dielectric -0.00117508584180Eh

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 -273.90606736732099 Eh
Nuclear Repulsion 327.21502266489949 Eh
Electronic Energy -601.11992060459352 Eh
One Electron Energy -1016.13069940865421 Eh
Two Electron Energy 415.01077880406064 Eh
Potential Energy -546.46553138166018 Eh
Kinetic Energy 272.55946401433920 Eh
Virial Ratio 2.00494058556305

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.123354858 -1.102608753 0.020746104
y 0.240682299 -0.224237941 0.016444358
z -0.060192590 0.033953545 -0.026239045
μ [Debye] 0.094741414

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.90606737 Eh
Dispersion correction -0.0003511 Eh
Final Single Point Energy -273.90701402 Eh
CPCM Dielectric -0.00117509 Eh
Nuclear Repulsion 327.21502266 Eh
Zero point vibrational energy 0.17727023 Eh
Total enthalpy -273.72305365 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00425537 Eh
Rotational entropy 0.01271084 Eh
Translational entropy 0.01881598 Eh
Final entropy 0.03578219 Eh
Final Gibbs free energy -273.75883584 Eh

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