GENERAL INFO

Title: benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324183
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 1.452984
C1 H2 1.093547
C1 H19 1.090336
C1 C3 1.700910
C3 H4 1.092447
C3 H16 1.091687
C3 C5 1.498474
C5 H21 1.091954
C5 C6 1.365437
C6 C7 1.505428
C6 H15 1.094501
C7 C10 1.607749
C7 H8 1.095447
C7 H9 1.092370
C10 C13 1.543062
C10 H12 1.092052
C10 H11 1.095056
C13 H17 1.141317
C13 H20 1.099692
C13 C14 1.433777
C14 H18 1.094056

Total SCF energy

Value Units
Total Energy -311.10106171 Eh
Nuclear Repulsion 380.92946520 Eh
Electronic Energy -692.03052690 Eh
One Electron Energy -1162.10769376 Eh
Two Electron Energy 470.07716686 Eh
Potential Energy -621.05621040 Eh
Kinetic Energy 309.95514870 Eh
Virial Ratio 2.00369703
MP2 Energy -311.79267159 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.05498 -0.73194 -0.67696
y 0.70070 0.22889 0.92959
z 0.35022 -0.45575 -0.10553
μ [Debye] 2.93525

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.10106171 Eh
Final Single Point Energy -311.79267159
Nuclear Repulsion 380.9294652 Eh
MP2 Energy -311.79267159 Eh

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