GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326641
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86/2013 )

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 1.433349
C1 H2 1.094085
C1 H19 1.090817
C1 C3 1.704660
C3 H4 1.093334
C3 H16 1.092102
C3 C5 1.504253
C5 H21 1.089585
C5 C6 1.339863
C6 C7 1.499817
C6 H15 1.094419
C7 C10 1.561438
C7 H8 1.095064
C7 H9 1.094396
C10 C13 1.577616
C10 H12 1.093315
C10 H11 1.095738
C13 H17 1.091916
C13 H20 1.113716
C13 C14 1.458573
C14 H18 1.094442

Total SCF energy

Value Units
Total Energy -311.13148422 Eh
Nuclear Repulsion 379.09690709 Eh
Electronic Energy -690.22839131 Eh
One Electron Energy -1158.62595263 Eh
Two Electron Energy 468.39756132 Eh
Potential Energy -620.85742648 Eh
Kinetic Energy 309.72594226 Eh
Virial Ratio 2.00453802
Dispersion correction -0.014123239 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.29693 -1.09521 -0.79829
y 1.95807 -0.64001 1.31806
z 0.21821 -0.36075 -0.14253
μ [Debye] 3.93352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.13148422 Eh
Final Single Point Energy -311.81700508
Nuclear Repulsion 379.09690709 Eh
Dispersion correction -0.014123239 Eh

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