GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325086
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 1.417734
C1 H2 1.092787
C1 H19 1.089394
C1 C3 1.756540
C3 H4 1.092230
C3 H16 1.090846
C3 C5 1.490574
C5 H21 1.089210
C5 C6 1.344047
C6 C7 1.502141
C6 H15 1.094614
C7 C10 1.564967
C7 H8 1.095204
C7 H9 1.093684
C10 C13 1.568040
C10 H12 1.093241
C10 H11 1.095698
C13 H17 1.092657
C13 H20 1.113092
C13 C14 1.465474
C14 H18 1.093678

Total SCF energy

Value Units
Total Energy -311.10764281 Eh
Nuclear Repulsion 379.11754861 Eh
Electronic Energy -690.22519142 Eh
One Electron Energy -1158.65533227 Eh
Two Electron Energy 468.43014085 Eh
Potential Energy -620.83974047 Eh
Kinetic Energy 309.73209766 Eh
Virial Ratio 2.00444108
Dispersion correction -0.011847474 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.22929 -1.11366 -0.88437
y 1.85902 -0.65702 1.20200
z 0.29872 -0.43881 -0.14009
μ [Debye] 3.80976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.10764281 Eh
Final Single Point Energy -311.8114367
Nuclear Repulsion 379.11754861 Eh
Dispersion correction -0.011847474 Eh

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