GENERAL INFO

Title: /bicycle_references REF2_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478911
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 C3 1.533982
C1 C2 1.548133
C1 C6 1.548146
C1 H7 1.087823
C2 C5 1.548090
C2 H9 1.091854
C2 H8 1.089081
C3 H10 1.090450
C3 H11 1.090438
C3 C4 1.557164
C4 H12 1.090453
C4 H13 1.090431
C4 C5 1.534073
C5 H14 1.087860
C5 C6 1.548018
C6 H16 1.089085
C6 H15 1.091819

Solvation input

CPCM Dielectric -0.00125550909067Eh

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 -234.61435864075307 Eh
Nuclear Repulsion 250.52646781630031 Eh
Electronic Energy -485.13957888307391 Eh
One Electron Energy -810.78311750568207 Eh
Two Electron Energy 325.64353862260816 Eh
Potential Energy -468.12968179627211 Eh
Kinetic Energy 233.51532315551904 Eh
Virial Ratio 2.00470648122951

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.560936838 -0.581092748 -0.020155910
y 0.243835418 -0.252638326 -0.008802908
z -0.040472436 0.041802462 0.001330025
μ [Debye] 0.056007346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -234.61435864 Eh
Dispersion correction -0.00019227 Eh
Final Single Point Energy -234.61455091 Eh
CPCM Dielectric -0.00125551 Eh
Nuclear Repulsion 250.52646782 Eh

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