GENERAL INFO

Title: /bicycle_references REF6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478917
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 C7 1.544349
C1 H8 1.089798
C1 C2 1.550528
C1 C3 1.531384
C2 H10 1.089657
C2 C6 1.550423
C2 H9 1.090924
C3 C4 1.538832
C3 H12 1.092657
C3 H11 1.093849
C4 H13 1.090730
C4 C5 1.538836
C4 H14 1.091221
C5 H15 1.093869
C5 H16 1.092654
C5 C6 1.531309
C6 H17 1.089807
C6 C7 1.544387
C7 H18 1.092595
C7 H19 1.090275

Solvation input

CPCM Dielectric -0.00121151424944Eh

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 -273.93476453164317 Eh
Nuclear Repulsion 325.72778109995835 Eh
Electronic Energy -599.66132965237921 Eh
One Electron Energy -1013.13326007418834 Eh
Two Electron Energy 413.47193042180908 Eh
Potential Energy -546.58172302344838 Eh
Kinetic Energy 272.64695849180515 Eh
Virial Ratio 2.00472334643659

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.123354858 -1.102541001 0.020813857
y 0.240682299 -0.223265291 0.017417008
z -0.060192590 0.031778155 -0.028414434
μ [Debye] 0.099875161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.93476453 Eh
Dispersion correction -0.0003511 Eh
Final Single Point Energy -273.93511563 Eh
CPCM Dielectric -0.00121151 Eh
Nuclear Repulsion 325.7277811 Eh

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