GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325073
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 1.542677
C1 H2 1.093240
C1 H19 1.093520
C1 C3 1.553664
C3 C5 1.515662
C3 H16 1.093613
C3 H4 1.090543
C5 H21 1.090791
C5 C6 1.382316
C6 H15 1.089401
C6 C7 1.494855
C7 C10 1.568555
C7 H9 1.093127
C7 H8 1.095201
C10 C13 1.540962
C10 H11 1.096021
C10 H12 1.093136
C13 H17 1.095209
C13 H20 1.099516
C13 C14 1.502377
C14 H18 1.093379

Total SCF energy

Value Units
Total Energy -312.25246804 Eh
Nuclear Repulsion 387.08395102 Eh
Electronic Energy -699.33641906 Eh
One Electron Energy -1174.96841553 Eh
Two Electron Energy 475.63199647 Eh
Potential Energy -622.27104949 Eh
Kinetic Energy 310.01858146 Eh
Virial Ratio 2.00720565

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55382 -0.66447 -0.11065
y 1.84712 -1.89694 -0.04982
z 0.20763 -0.37432 -0.16669
μ [Debye] 0.52408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25246804 Eh
Final Single Point Energy -312.25246804
Nuclear Repulsion 387.08395102 Eh

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