GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327632
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 1.544397
C1 H2 1.093229
C1 H19 1.093398
C1 C3 1.553533
C3 C5 1.515891
C3 H16 1.093590
C3 H4 1.090502
C5 H21 1.090744
C5 C6 1.382988
C6 C7 1.495490
C6 H15 1.089358
C7 C10 1.568362
C7 H8 1.095224
C7 H9 1.093112
C10 C13 1.540745
C10 H11 1.095994
C10 H12 1.093155
C13 H17 1.095233
C13 H20 1.099259
C13 C14 1.503413
C14 H18 1.093422

Total SCF energy

Value Units
Total Energy -311.17299753 Eh
Nuclear Repulsion 387.21814500 Eh
Electronic Energy -698.39114254 Eh
One Electron Energy -1174.62386714 Eh
Two Electron Energy 476.23272460 Eh
Potential Energy -620.93141821 Eh
Kinetic Energy 309.75842068 Eh
Virial Ratio 2.00456671
Dispersion correction -0.013712047 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55281 -0.68144 -0.12863
y 1.84598 -1.93094 -0.08496
z 0.21085 -0.38194 -0.17109
μ [Debye] 0.58536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.17299753 Eh
Final Single Point Energy -311.86148887
Nuclear Repulsion 387.218145 Eh
Dispersion correction -0.013712047 Eh

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