GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327197
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 1.537159
C1 H2 1.093296
C1 H19 1.093919
C1 C3 1.554057
C3 C5 1.514826
C3 H16 1.093726
C3 H4 1.090728
C5 H21 1.090957
C5 C6 1.379850
C6 H15 1.089487
C6 C7 1.493611
C7 C10 1.568770
C7 H9 1.093191
C7 H8 1.095170
C10 C13 1.542111
C10 H11 1.096130
C10 H12 1.093115
C13 H17 1.095094
C13 H20 1.100358
C13 C14 1.498607
C14 H18 1.093188

Total SCF energy

Value Units
Total Energy -311.17159754 Eh
Nuclear Repulsion 386.56704692 Eh
Electronic Energy -697.73864445 Eh
One Electron Energy -1173.34315763 Eh
Two Electron Energy 475.60451317 Eh
Potential Energy -620.92459238 Eh
Kinetic Energy 309.75299485 Eh
Virial Ratio 2.00457979
Dispersion correction -0.013745793 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55725 -0.69372 -0.13647
y 1.84993 -1.87094 -0.02100
z 0.19965 -0.36445 -0.16480
μ [Debye] 0.54648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.17159754 Eh
Final Single Point Energy -311.86015616
Nuclear Repulsion 386.56704692 Eh
Dispersion correction -0.013745793 Eh

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