GENERAL INFO

Title: SP_B8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484598
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H13
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

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 C27 1.423502
C1 C6 1.412075
C1 C2 1.406972
C2 C3 1.369706
C2 H7 1.082275
C3 H8 1.084659
C3 C4 1.423242
C4 C11 1.388227
C4 C5 1.423662
C5 H9 1.082396
C5 C6 1.367003
C6 H10 1.082428
C11 H12 1.088491
C11 C26 1.468717
H13 C26 1.090838
H14 C26 1.087053
C15 C17 1.393380
C15 C26 1.533957
C15 C16 1.393007
C16 C18 1.387106
C16 H19 1.085529
C17 H21 1.085321
C17 C20 1.386880
C18 C22 1.389840
C18 H23 1.083624
C20 H24 1.083634
C20 C22 1.390609
C22 H25 1.083787
C27 C28 1.199279
C28 H29 1.068521

Total SCF energy

Value Units
Total Energy -617.63511656590742 Eh
Nuclear Repulsion 915.32852131878894 Eh
Electronic Energy -1532.96363712081552 Eh
One Electron Energy -2631.31035719273950 Eh
Two Electron Energy 1098.34672007192398 Eh
Potential Energy -1232.50156842432489 Eh
Kinetic Energy 614.86645185841735 Eh
Virial Ratio 2.00450287163842

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.874271847 -0.235968569 0.638303278
y 6.800020441 -7.852558168 -1.052537727
z -0.505908077 0.580876007 0.074967930
μ [Debye] 3.134653183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.63511657 Eh
Dispersion correction -0.06876911 Eh
Final Single Point Energy -617.70388568 Eh
Nuclear Repulsion 915.32852132 Eh

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