GENERAL INFO

Title: /bicycle_references REF7_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478918
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 H9 1.085322
C1 H10 1.083140
C1 C2 1.327015
C2 H11 1.087021
C2 C3 1.499377
C3 H13 1.095319
C3 C4 1.533712
C3 H12 1.092258
C4 C5 1.524518
C4 H15 1.095072
C4 H14 1.093077
C5 H16 1.095395
C5 C6 1.532841
C5 H17 1.092176
C6 H18 1.093581
C6 H19 1.094311
C6 C7 1.498375
C7 H20 1.088780
C7 C8 1.326423
C8 H22 1.083132
C8 H21 1.085206

Solvation input

CPCM Dielectric -0.00479942329020Eh

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 -313.19405141998936 Eh
Nuclear Repulsion 352.24182253616846 Eh
Electronic Energy -665.43108551295177 Eh
One Electron Energy -1117.75837879831124 Eh
Two Electron Energy 452.32729328535953 Eh
Potential Energy -624.85222813406972 Eh
Kinetic Energy 311.65817671408035 Eh
Virial Ratio 2.00492807447602

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.078880246 0.095170675 0.016290430
y -0.271648163 0.419146229 0.147498066
z 0.172096782 -0.283758114 -0.111661333
μ [Debye] 0.472044881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -313.19405142 Eh
Dispersion correction -0.00065018 Eh
Final Single Point Energy -313.19552529 Eh
CPCM Dielectric -0.00479942 Eh
Nuclear Repulsion 352.24182254 Eh
Zero point vibrational energy 0.20009017 Eh
Total enthalpy -312.98469872 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01235872 Eh
Rotational entropy 0.01381023 Eh
Translational entropy 0.0190088 Eh
Final entropy 0.04517775 Eh
Final Gibbs free energy -313.02987647 Eh

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