GENERAL INFO

Title: SP_B9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484599
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 C6 1.402722
C1 C27 1.439529
C1 C2 1.397447
C2 H7 1.082530
C2 C3 1.377680
C3 C4 1.412268
C3 H8 1.084455
C4 C11 1.412222
C4 C5 1.413546
C5 H9 1.082453
C5 C6 1.374087
C6 H10 1.082664
C11 H12 1.087539
C11 C26 1.456016
H13 C26 1.087932
H14 C26 1.085504
C15 C17 1.397927
C15 C26 1.544184
C15 C16 1.396379
C16 C18 1.384513
C16 H19 1.084805
C17 H21 1.085375
C17 C20 1.384762
C18 C22 1.391878
C18 H23 1.083357
C20 H24 1.083356
C20 C22 1.391807
C22 H25 1.083889
C27 N28 1.148919

Total SCF energy

Value Units
Total Energy -633.71792441136733 Eh
Nuclear Repulsion 926.55364010894084 Eh
Electronic Energy -1560.27156079206770 Eh
One Electron Energy -2675.02740619229098 Eh
Two Electron Energy 1114.75584540022328 Eh
Potential Energy -1264.64373947688591 Eh
Kinetic Energy 630.92581506551869 Eh
Virial Ratio 2.00442541623623

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.824746638 -1.409658212 1.415088425
y 12.840965904 -10.907197819 1.933768085
z -1.134292216 0.961048892 -0.173243324
μ [Debye] 6.106638622

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.71792441 Eh
Dispersion correction -0.06797309 Eh
Final Single Point Energy -633.78589751 Eh
Nuclear Repulsion 926.55364011 Eh

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