GENERAL INFO

Title: SP_TSAB18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484610
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H18N
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 N27 1.351978
C1 C6 1.419683
C1 C2 1.417119
C2 H7 1.080223
C2 C3 1.373431
C3 C4 1.401740
C3 H8 1.085941
C4 C11 1.458619
C4 C5 1.401951
C5 H9 1.085087
C5 C6 1.372771
C6 H10 1.080339
C11 H12 1.088053
C11 H13 1.235853
C11 C26 1.413844
H14 C26 1.088039
C15 C26 1.443306
C15 C16 1.402962
C15 C17 1.403978
C16 C18 1.383114
C16 H19 1.085114
C17 H21 1.083558
C17 C20 1.380867
C18 C22 1.390568
C18 H23 1.083108
C20 C22 1.394124
C20 H24 1.083217
C22 H25 1.084147
N27 C28 1.456065
N27 C29 1.456173
C28 H30 1.087076
C28 H31 1.094331
C28 H32 1.093794
C29 H35 1.094114
C29 H33 1.087074
C29 H34 1.093958

Total SCF energy

Value Units
Total Energy -675.50080838989675 Eh
Nuclear Repulsion 1054.57107623947513 Eh
Electronic Energy -1730.07188121090735 Eh
One Electron Energy -2986.19651376235242 Eh
Two Electron Energy 1256.12463255144507 Eh
Potential Energy -1347.86156413025083 Eh
Kinetic Energy 672.36075574035408 Eh
Virial Ratio 2.00467019025536

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.612014998 0.528404819 -0.083610180
y -12.599154538 13.538542016 0.939387478
z -0.358798530 0.029812698 -0.328985833
μ [Debye] 2.538836573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -675.50080839 Eh
Dispersion correction -0.0755636 Eh
Final Single Point Energy -675.57637199 Eh
Nuclear Repulsion 1054.57107624 Eh

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