GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327400
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 1.421211
C1 H2 1.092840
C1 H19 1.089312
C1 C3 1.750681
C3 H4 1.092219
C3 H16 1.090457
C3 C5 1.485576
C5 H21 1.090081
C5 C6 1.353320
C6 C7 1.505972
C6 H15 1.094648
C7 C10 1.586338
C7 H8 1.095487
C7 H9 1.093011
C10 C13 1.553570
C10 H12 1.092943
C10 H11 1.095294
C13 H17 1.098947
C13 H20 1.104365
C13 C14 1.466646
C14 H18 1.093932

Total SCF energy

Value Units
Total Energy -312.20462790 Eh
Nuclear Repulsion 379.77163764 Eh
Electronic Energy -691.97626553 Eh
One Electron Energy -1160.59349099 Eh
Two Electron Energy 468.61722546 Eh
Potential Energy -622.73403534 Eh
Kinetic Energy 310.52940745 Eh
Virial Ratio 2.00539472
Dispersion correction -0.036849167 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.13460 -0.97244 -0.83784
y 1.39094 -0.37955 1.01138
z 0.42216 -0.51319 -0.09103
μ [Debye] 3.34626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.2046279 Eh
Final Single Point Energy -312.24147706
Nuclear Repulsion 379.77163764 Eh
Dispersion correction -0.036849167 Eh

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