GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324548
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 1.517865
C1 H2 1.093646
C1 H19 1.095533
C1 C3 1.556587
C3 C5 1.514563
C3 H16 1.094321
C3 H4 1.091810
C5 H21 1.091544
C5 C6 1.369048
C6 H15 1.089746
C6 C7 1.492499
C7 C10 1.566873
C7 H9 1.093725
C7 H8 1.095187
C10 H12 1.093367
C10 H11 1.096562
C10 C13 1.551607
C13 H17 1.094429
C13 H20 1.104065
C13 C14 1.481176
C14 H18 1.093019

Total SCF energy

Value Units
Total Energy -311.14439845 Eh
Nuclear Repulsion 384.06534741 Eh
Electronic Energy -695.20974586 Eh
One Electron Energy -1168.40456566 Eh
Two Electron Energy 473.19481980 Eh
Potential Energy -620.87718927 Eh
Kinetic Energy 309.73279082 Eh
Virial Ratio 2.00455750
Dispersion correction -0.011894194 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56195 -0.79213 -0.23018
y 1.86114 -1.57478 0.28636
z 0.17409 -0.31509 -0.14100
μ [Debye] 1.00028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.14439845 Eh
Final Single Point Energy -311.84952082
Nuclear Repulsion 384.06534741 Eh
Dispersion correction -0.011894194 Eh

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