GENERAL INFO

Title: SP_B11biso-goldless_PBE0D4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114548
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C12H13N
Calculation type: Single point
Method: DFT ( pbe0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.360749
C1 C3 1.440166
C1 H25 1.086943
C2 C5 1.470285
C2 C21 1.522452
C3 C23 1.362105
C3 H4 1.083204
C5 C6 1.413157
C5 C7 1.411566
C6 C8 1.391652
C6 H9 1.085990
C7 C10 1.396361
C7 H11 1.085721
C8 H13 1.087152
C8 C12 1.400157
C10 H14 1.087148
C10 C12 1.395519
C12 H15 1.086484
N16 C23 1.367871
N16 C17 1.450509
N16 C21 1.466442
C17 H19 1.092860
C17 H18 1.096490
C17 H20 1.102468
C21 H22 1.112774
C21 H26 1.098519
C23 H24 1.086291

Solvation input

CPCM Dielectric -0.01455855049328Eh

Parameters:
Epsilon 8.9300
Refrac 1.4242
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -519.40954823134064 Eh
Nuclear Repulsion 723.71600294242285 Eh
Electronic Energy -1243.10242628083574 Eh
One Electron Energy -2136.79733034592573 Eh
Two Electron Energy 893.69490406508999 Eh
Potential Energy -1035.82026238589197 Eh
Kinetic Energy 516.41071415455133 Eh
Virial Ratio 2.00580707176399

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -4.910824781 4.074521631 -0.836303150
y 2.343067680 -1.913828482 0.429239198
z 3.650437453 -2.915037857 0.735399596
μ [Debye] 3.033656745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -519.40954823 Eh
Dispersion correction -0.02617228 Eh
Final Single Point Energy -519.43572051 Eh
CPCM Dielectric -0.01455855 Eh
Nuclear Repulsion 723.71600294 Eh

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