GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324403
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 1.527286
C1 H2 1.093435
C1 H19 1.094725
C1 C3 1.554954
C3 C5 1.513979
C3 H16 1.094009
C3 H4 1.091196
C5 H21 1.091276
C5 C6 1.374735
C6 H15 1.089593
C6 C7 1.492688
C7 C10 1.568207
C7 H9 1.093388
C7 H8 1.095174
C10 C13 1.545786
C10 H11 1.096364
C10 H12 1.093192
C13 H17 1.094803
C13 H20 1.102109
C13 C14 1.490340
C14 H18 1.092926

Total SCF energy

Value Units
Total Energy -312.25298297 Eh
Nuclear Repulsion 385.39946110 Eh
Electronic Energy -697.65244407 Eh
One Electron Energy -1171.70465043 Eh
Two Electron Energy 474.05220635 Eh
Potential Energy -622.80686776 Eh
Kinetic Energy 310.55388479 Eh
Virial Ratio 2.00547119
Dispersion correction -0.035497070 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56226 -0.72300 -0.16074
y 1.85430 -1.71736 0.13694
z 0.18704 -0.33546 -0.14842
μ [Debye] 0.65606

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25298297 Eh
Final Single Point Energy -312.28848004
Nuclear Repulsion 385.3994611 Eh
Dispersion correction -0.035497070 Eh

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