GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323652
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( b3lyp )

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 1.449773
C1 H2 1.095378
C1 H19 1.092136
C1 C3 1.657036
C3 H4 1.093804
C3 H16 1.093260
C3 C5 1.515549
C5 H21 1.090041
C5 C6 1.340280
C6 C7 1.497899
C6 H15 1.093933
C7 C10 1.561637
C7 H8 1.094931
C7 H9 1.094988
C10 C13 1.581495
C10 H12 1.093383
C10 H11 1.095738
C13 H17 1.091760
C13 H20 1.113004
C13 C14 1.454302
C14 H18 1.094746

Total SCF energy

Value Units
Total Energy -312.22205216 Eh
Nuclear Repulsion 379.31530086 Eh
Electronic Energy -691.53735302 Eh
One Electron Energy -1159.71675309 Eh
Two Electron Energy 468.17940007 Eh
Potential Energy -622.74065743 Eh
Kinetic Energy 310.51860528 Eh
Virial Ratio 2.00548581
Dispersion correction -0.036483298 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.34627 -0.99953 -0.65327
y 1.98072 -0.66836 1.31236
z 0.18269 -0.30945 -0.12676
μ [Debye] 3.74008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.22205216 Eh
Final Single Point Energy -312.25853545
Nuclear Repulsion 379.31530086 Eh
Dispersion correction -0.036483298 Eh

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