GENERAL INFO

Title: benchmark_PBE0-D3BJ_def2-TZVP_irc_point_14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327258
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( PBE0 )

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 1.503843
C1 H2 1.094154
C1 H19 1.091298
C1 C3 1.636759
C3 H4 1.091415
C3 H16 1.094467
C3 C5 1.523222
C5 H17 1.431319
C5 H21 1.092637
C5 C6 1.375620
C6 C7 1.508422
C6 H15 1.094183
C7 C10 1.624721
C7 H8 1.094294
C7 H9 1.091492
C10 C13 1.529175
C10 H12 1.091466
C10 H11 1.094713
C13 H17 1.372692
C13 H20 1.093286
C13 C14 1.379865
C14 H18 1.093929

Total SCF energy

Value Units
Total Energy -312.01912910 Eh
Nuclear Repulsion 382.71511924 Eh
Electronic Energy -694.73424833 Eh
One Electron Energy -1165.98765154 Eh
Two Electron Energy 471.25340321 Eh
Potential Energy -622.14451925 Eh
Kinetic Energy 310.12539015 Eh
Virial Ratio 2.00610637
Dispersion correction -0.019009404 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00945 -0.02187 -0.03132
y 0.03412 0.00906 0.04318
z -0.03816 0.01760 -0.02056
μ [Debye] 0.14532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.0191291 Eh
Final Single Point Energy -312.0381385
Nuclear Repulsion 382.71511924 Eh
Dispersion correction -0.019009404 Eh

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