GENERAL INFO

Title: benchmark_PBE0-D3BJ_def2-TZVP_irc_point_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327207
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 1.513057
C1 H2 1.094326
C1 H19 1.091463
C1 C3 1.628233
C3 H4 1.091431
C3 H16 1.094612
C3 C5 1.522827
C5 H17 1.438940
C5 H21 1.092962
C5 C6 1.375036
C6 C7 1.514248
C6 H15 1.093788
C7 C10 1.625373
C7 H8 1.094337
C7 H9 1.091486
C10 C13 1.524193
C10 H12 1.091483
C10 H11 1.094651
C13 H17 1.428817
C13 H20 1.092962
C13 C14 1.375193
C14 H18 1.093589

Total SCF energy

Value Units
Total Energy -312.02085457 Eh
Nuclear Repulsion 382.86013937 Eh
Electronic Energy -694.88099394 Eh
One Electron Energy -1166.24057141 Eh
Two Electron Energy 471.35957747 Eh
Potential Energy -622.14973731 Eh
Kinetic Energy 310.12888274 Eh
Virial Ratio 2.00610060
Dispersion correction -0.019034559 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00382 -0.00239 -0.00621
y 0.00164 -0.00352 -0.00187
z -0.07127 0.05662 -0.01465
μ [Debye] 0.04073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.02085457 Eh
Final Single Point Energy -312.03988913
Nuclear Repulsion 382.86013937 Eh
Dispersion correction -0.019034559 Eh

Report data Creative Commons License
This HTML file Creative Commons License