GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_71
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324027
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C14 1.479511
C1 H2 1.096317
C1 H19 1.094477
C1 C3 1.589121
C3 H4 1.093906
C3 H16 1.094675
C3 C5 1.523571
C5 H21 1.090900
C5 C6 1.347339
C6 C7 1.494420
C6 H15 1.092469
C7 C10 1.562867
C7 H8 1.094871
C7 H9 1.095364
C10 C13 1.580749
C10 H12 1.093629
C10 H11 1.095962
C13 H17 1.092340
C13 H20 1.110250
C13 C14 1.454530
C14 H18 1.094812

Total SCF energy

Value Units
Total Energy -312.22835089 Eh
Nuclear Repulsion 380.02021901 Eh
Electronic Energy -692.24856990 Eh
One Electron Energy -1161.10826447 Eh
Two Electron Energy 468.85969457 Eh
Potential Energy -622.75225498 Eh
Kinetic Energy 310.52390409 Eh
Virial Ratio 2.00548894
Dispersion correction -0.036538909 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.44462 -0.89998 -0.45536
y 1.96555 -0.86476 1.10079
z 0.14883 -0.27089 -0.12206
μ [Debye] 3.04378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.22835089 Eh
Final Single Point Energy -312.2648898
Nuclear Repulsion 380.02021901 Eh
Dispersion correction -0.036538909 Eh

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