GENERAL INFO

Title: /bicycle_references REF4_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478913
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 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 -0.00447070388646Eh

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 -273.91428158555101 Eh
Nuclear Repulsion 286.70138885678557 Eh
Electronic Energy -560.61120193250611 Eh
One Electron Energy -934.82918530975928 Eh
Two Electron Energy 374.21798337725318 Eh
Potential Energy -546.55296114931377 Eh
Kinetic Energy 272.63867956376276 Eh
Virial Ratio 2.00467872725847

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.598260416 -0.330203928 0.268056488
y 0.840473516 -0.650055874 0.190417642
z 0.002573535 -0.140629141 -0.138055606
μ [Debye] 0.906437061

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.91428159 Eh
Dispersion correction -0.00049812 Eh
Final Single Point Energy -273.91477971 Eh
CPCM Dielectric -0.0044707 Eh
Nuclear Repulsion 286.70138886 Eh

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