GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327269
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 1.426584
C1 H2 1.093496
C1 H19 1.090217
C1 C3 1.726594
C3 H4 1.092907
C3 H16 1.091576
C3 C5 1.498615
C5 H21 1.089403
C5 C6 1.340942
C6 C7 1.500535
C6 H15 1.094514
C7 C10 1.561968
C7 H8 1.095115
C7 H9 1.094115
C10 C13 1.574651
C10 H12 1.093287
C10 H11 1.095741
C13 H17 1.092146
C13 H20 1.113674
C13 C14 1.461030
C14 H18 1.094167

Total SCF energy

Value Units
Total Energy -312.21836489 Eh
Nuclear Repulsion 379.04844163 Eh
Electronic Energy -691.26680652 Eh
One Electron Energy -1159.19446224 Eh
Two Electron Energy 467.92765572 Eh
Potential Energy -622.74656616 Eh
Kinetic Energy 310.52820127 Eh
Virial Ratio 2.00544287
Dispersion correction -0.036511196 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.27364 -1.06526 -0.79161
y 1.93484 -0.66202 1.27282
z 0.24175 -0.37393 -0.13218
μ [Debye] 3.82470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.21836489 Eh
Final Single Point Energy -312.25487608
Nuclear Repulsion 379.04844163 Eh
Dispersion correction -0.036511196 Eh

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