GENERAL INFO

Title: /bicycle_references REF5_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478914
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 C2 1.565092
C1 C7 1.548029
C1 H8 1.088719
C1 C5 1.528860
C2 C6 1.548073
C2 H9 1.088725
C2 C3 1.528771
C3 C4 1.533441
C3 H10 1.091966
C3 H11 1.093448
C4 H12 1.093903
C4 H13 1.090057
C4 C5 1.533403
C5 H14 1.093476
C5 H15 1.091968
C6 C7 1.546998
C6 H16 1.091511
C6 H17 1.089045
C7 H18 1.089064
C7 H19 1.091521

Solvation input

CPCM Dielectric -0.00121354827616Eh

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 -273.90960341855481 Eh
Nuclear Repulsion 323.38691875668110 Eh
Electronic Energy -597.29532579761212 Eh
One Electron Energy -1008.56174557701843 Eh
Two Electron Energy 411.26641977940636 Eh
Potential Energy -546.48537267131314 Eh
Kinetic Energy 272.57576925275839 Eh
Virial Ratio 2.00489344364487

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.714922631 0.694448263 -0.020474368
y 0.133618426 -0.150120175 -0.016501748
z 0.942089216 -1.007053390 -0.064964174
μ [Debye] 0.178140899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.90960342 Eh
Dispersion correction -0.00036731 Eh
Final Single Point Energy -273.91056802 Eh
CPCM Dielectric -0.00121355 Eh
Nuclear Repulsion 323.38691876 Eh
Zero point vibrational energy 0.17622818 Eh
Total enthalpy -273.72734095 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00500678 Eh
Rotational entropy 0.01276237 Eh
Translational entropy 0.01881598 Eh
Final entropy 0.03658513 Eh
Final Gibbs free energy -273.76392608 Eh

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