GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326946
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86 )

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 1.515524
C1 H2 1.094401
C1 H19 1.091483
C1 C3 1.626851
C3 C5 1.521671
C3 H16 1.094597
C3 H4 1.091462
C5 H21 1.093025
C5 C6 1.374553
C6 C7 1.516278
C6 H15 1.093582
C7 C10 1.625266
C7 H8 1.094411
C7 H9 1.091500
C10 H12 1.091490
C10 H11 1.094621
C10 C13 1.522425
C13 H17 1.443843
C13 H20 1.092939
C13 C14 1.374724
C14 H18 1.093468

Total SCF energy

Value Units
Total Energy -311.07426006 Eh
Nuclear Repulsion 382.88822139 Eh
Electronic Energy -693.96248145 Eh
One Electron Energy -1165.63858877 Eh
Two Electron Energy 471.67610732 Eh
Potential Energy -620.74089083 Eh
Kinetic Energy 309.66663077 Eh
Virial Ratio 2.00454563
Dispersion correction -0.012001346 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00210 -0.00170 -0.00379
y 0.00156 0.00007 0.00163
z -0.05811 0.04941 -0.00870
μ [Debye] 0.02449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.07426006 Eh
Final Single Point Energy -311.79142806
Nuclear Repulsion 382.88822139 Eh
Dispersion correction -0.012001346 Eh

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