GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327543
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 1.495383
C1 H2 1.094049
C1 H19 1.091094
C1 C3 1.647127
C3 H4 1.091546
C3 H16 1.094163
C3 C5 1.520178
C5 H21 1.092324
C5 C6 1.374768
C6 C7 1.506333
C6 H15 1.094381
C7 C10 1.622505
C7 H8 1.094447
C7 H9 1.091583
C10 C13 1.532785
C10 H12 1.091468
C10 H11 1.094806
C13 H17 1.318845
C13 H20 1.093726
C13 C14 1.387188
C14 H18 1.094185

Total SCF energy

Value Units
Total Energy -311.08793104 Eh
Nuclear Repulsion 382.47480231 Eh
Electronic Energy -693.56273335 Eh
One Electron Energy -1164.91184258 Eh
Two Electron Energy 471.34910923 Eh
Potential Energy -620.74734267 Eh
Kinetic Energy 309.65941163 Eh
Virial Ratio 2.00461320
Dispersion correction -0.014351864 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00872 -0.07721 -0.08593
y 0.10488 0.04028 0.14516
z 0.02804 -0.04410 -0.01606
μ [Debye] 0.43070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.08793104 Eh
Final Single Point Energy -311.78856915
Nuclear Repulsion 382.47480231 Eh
Dispersion correction -0.014351864 Eh

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