GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324428
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 1.496345
C1 H2 1.095193
C1 H19 1.095782
C1 C3 1.568217
C3 H4 1.093382
C3 H16 1.094822
C3 C5 1.520570
C5 H21 1.091406
C5 C6 1.354596
C6 C7 1.493059
C6 H15 1.091065
C7 C10 1.563450
C7 H8 1.095033
C7 H9 1.094930
C10 H12 1.093741
C10 H11 1.096373
C10 C13 1.571893
C13 H17 1.093102
C13 H20 1.108150
C13 C14 1.461746
C14 H18 1.094557

Total SCF energy

Value Units
Total Energy -312.23228362 Eh
Nuclear Repulsion 381.07291857 Eh
Electronic Energy -693.30520219 Eh
One Electron Energy -1163.14996582 Eh
Two Electron Energy 469.84476363 Eh
Potential Energy -622.20744141 Eh
Kinetic Energy 309.97515779 Eh
Virial Ratio 2.00728163

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.50993 -0.86209 -0.35217
y 1.92134 -1.10031 0.82104
z 0.14750 -0.26997 -0.12246
μ [Debye] 2.29202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.23228362 Eh
Final Single Point Energy -312.23228362
Nuclear Repulsion 381.07291857 Eh

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