GENERAL INFO

Title: SP_B7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484597
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H15
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 C6 1.415962
C1 C27 1.460634
C1 C2 1.410120
C2 C3 1.367152
C2 H7 1.083441
C3 H8 1.084780
C3 C4 1.425590
C4 C11 1.380839
C4 C5 1.427957
C5 C6 1.363165
C5 H9 1.082548
C6 H10 1.081516
C11 H12 1.088631
C11 C26 1.473137
H13 C26 1.091786
H14 C26 1.087601
C15 C17 1.392277
C15 C26 1.530676
C15 C16 1.392602
C16 C18 1.387460
C16 H19 1.085759
C17 C20 1.387584
C17 H21 1.085304
C18 C22 1.389633
C18 H23 1.083719
C20 H24 1.083710
C20 C22 1.390097
C22 H25 1.083775
C27 H29 1.085375
C27 C28 1.333624
C28 H30 1.083562
C28 H31 1.083655

Total SCF energy

Value Units
Total Energy -618.90330935541260 Eh
Nuclear Repulsion 941.32316708136671 Eh
Electronic Energy -1560.22647845818551 Eh
One Electron Energy -2684.66792615449685 Eh
Two Electron Energy 1124.44144769631134 Eh
Potential Energy -1234.98813873201425 Eh
Kinetic Energy 616.08482937660165 Eh
Virial Ratio 2.00457482451185

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.035758276 1.562713801 0.526955525
y -1.963695547 0.332004113 -1.631691434
z -0.763606693 0.698668232 -0.064938461
μ [Debye] 4.361473600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -618.90330936 Eh
Dispersion correction -0.07153999 Eh
Final Single Point Energy -618.97484935 Eh
Nuclear Repulsion 941.32316708 Eh

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