GENERAL INFO

Title: /bicycle_references REF5_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478915
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C7H12
Calculation type: Single point
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 -0.00125537029277Eh

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 -273.93836483626177 Eh
Nuclear Repulsion 322.54812057828570 Eh
Electronic Energy -596.48523593434800 Eh
One Electron Energy -1006.85253519142339 Eh
Two Electron Energy 410.36729925707539 Eh
Potential Energy -546.59213043452951 Eh
Kinetic Energy 272.65376559826780 Eh
Virial Ratio 2.00471146706951

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.714922631 0.696077600 -0.018845031
y 0.133618426 -0.150416711 -0.016798285
z 0.942089216 -1.009314655 -0.067225439
μ [Debye] 0.182524765

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.93836484 Eh
Dispersion correction -0.00036731 Eh
Final Single Point Energy -273.93873215 Eh
CPCM Dielectric -0.00125537 Eh
Nuclear Repulsion 322.54812058 Eh

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