GENERAL INFO

Title: /bicycle_references REF1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478909
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C6H10
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 1.082996
C1 H7 1.085047
C1 C2 1.326253
C2 H9 1.088456
C2 C3 1.498016
C3 H10 1.092621
C3 H11 1.093950
C3 C4 1.538429
C4 H12 1.091579
C4 C5 1.497620
C4 H13 1.095136
C5 C6 1.326563
C5 H14 1.087422
C6 H16 1.085129
C6 H15 1.083015

Solvation input

CPCM Dielectric -0.00453070884953Eh

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 -234.60520219964906 Eh
Nuclear Repulsion 217.45733493865589 Eh
Electronic Energy -452.05800747324167 Eh
One Electron Energy -744.50977080289931 Eh
Two Electron Energy 292.45176332965764 Eh
Potential Energy -468.12470644154132 Eh
Kinetic Energy 233.51950424189229 Eh
Virial Ratio 2.00464928170039

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.440016769 0.304337355 -0.135679414
y 0.369490716 -0.468438547 -0.098947831
z 0.163793982 0.065838984 0.229632966
μ [Debye] 0.723099655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -234.6052022 Eh
Dispersion correction -0.0003257 Eh
Final Single Point Energy -234.6055279 Eh
CPCM Dielectric -0.00453071 Eh
Nuclear Repulsion 217.45733494 Eh

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