GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325660
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 1.485767
C1 H2 1.093919
C1 H19 1.090900
C1 C3 1.659077
C3 H4 1.091769
C3 H16 1.093659
C3 C5 1.515498
C5 H21 1.092209
C5 C6 1.373300
C6 C7 1.505479
C6 H15 1.094525
C7 C10 1.619642
C7 H8 1.094685
C7 H9 1.091730
C10 C13 1.536032
C10 H12 1.091499
C10 H11 1.094901
C13 H17 1.262491
C13 H20 1.094492
C13 C14 1.397159
C14 H18 1.094413

Total SCF energy

Value Units
Total Energy -311.08560294 Eh
Nuclear Repulsion 382.13971372 Eh
Electronic Energy -693.22531666 Eh
One Electron Energy -1164.29960140 Eh
Two Electron Energy 471.07428474 Eh
Potential Energy -620.74330433 Eh
Kinetic Energy 309.65770138 Eh
Virial Ratio 2.00461123
Dispersion correction -0.014424110 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00037 -0.17909 -0.17946
y 0.21090 0.06607 0.27698
z 0.10961 -0.12844 -0.01883
μ [Debye] 0.84024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.08560294 Eh
Final Single Point Energy -311.78621807
Nuclear Repulsion 382.13971372 Eh
Dispersion correction -0.014424110 Eh

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