GENERAL INFO

Title: /bicycle_references REF8_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478921
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C8H14
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 C8 1.546584
C1 H9 1.091668
C1 C2 1.552276
C1 C6 1.530843
C2 C7 1.545776
C2 H10 1.092530
C2 C3 1.520776
C3 H12 1.094036
C3 H11 1.095199
C3 C4 1.528590
C4 H13 1.095188
C4 H14 1.091991
C4 C5 1.527457
C5 C6 1.526826
C5 H16 1.092048
C5 H15 1.096036
C6 H17 1.095217
C6 H18 1.092532
C7 H19 1.089442
C7 H20 1.091016
C7 C8 1.546649
C8 H22 1.090234
C8 H21 1.090608

Solvation input

CPCM Dielectric -0.00133114860673Eh

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 -313.25379058174406 Eh
Nuclear Repulsion 402.71406926908458 Eh
Electronic Energy -715.96652698887237 Eh
One Electron Energy -1218.97845292677130 Eh
Two Electron Energy 503.01192593789887 Eh
Potential Energy -625.03092959057369 Eh
Kinetic Energy 311.77713900882964 Eh
Virial Ratio 2.00473624069298

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.028692122 0.973515141 -0.055176981
y 0.315874267 -0.331125327 -0.015251061
z 0.749879397 -0.797582152 -0.047702755
μ [Debye] 0.189404836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -313.25379058 Eh
Dispersion correction -0.00059161 Eh
Final Single Point Energy -313.25438219 Eh
CPCM Dielectric -0.00133115 Eh
Nuclear Repulsion 402.71406927 Eh

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