GENERAL INFO

Title: SP_TSAB9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484624
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12N
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 1.441006
C1 C6 1.397915
C1 C2 1.394388
C2 H7 1.082658
C2 C3 1.382416
C3 H8 1.084743
C3 C4 1.399701
C4 C11 1.455844
C4 C5 1.400953
C5 H9 1.083439
C5 C6 1.379938
C6 H10 1.082737
C11 H13 1.369697
C11 H12 1.088127
C11 C26 1.404251
H13 C26 1.276211
H14 C26 1.087896
C15 C26 1.465758
C15 C16 1.397919
C15 C17 1.398770
C16 C18 1.384907
C16 H19 1.085289
C17 C20 1.383136
C17 H21 1.084294
C18 H23 1.083167
C18 C22 1.389778
C20 H24 1.083268
C20 C22 1.392690
C22 H25 1.083923
C27 N28 1.148704

Total SCF energy

Value Units
Total Energy -633.69921920772640 Eh
Nuclear Repulsion 886.22129841227843 Eh
Electronic Energy -1519.92051175299434 Eh
One Electron Energy -2594.53872881856978 Eh
Two Electron Energy 1074.61821706557544 Eh
Potential Energy -1264.61025778214503 Eh
Kinetic Energy 630.91103857441863 Eh
Virial Ratio 2.00441929283661

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.616983852 -0.349605696 0.267378156
y 14.637926031 -11.695675147 2.942250883
z -1.107908832 0.649639068 -0.458269764
μ [Debye] 7.599228965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.69921921 Eh
Dispersion correction -0.06496006 Eh
Final Single Point Energy -633.76417926 Eh
Nuclear Repulsion 886.22129841 Eh

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