GENERAL INFO

Title: constrB9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484747
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12N
Calculation type: Geometry optimization Restricted
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 1.438302
C1 C6 1.405412
C1 C2 1.400711
C2 C3 1.373745
C2 H7 1.082481
C3 H8 1.084467
C3 C4 1.421526
C4 C11 1.392247
C4 C5 1.421776
C5 H9 1.082130
C5 C6 1.371032
C6 H10 1.082593
C11 H12 1.089546
C11 C26 1.464377
H13 C26 1.095097
H14 C26 1.088914
C15 C16 1.392240
C15 C17 1.392189
C15 C26 1.527309
C16 H19 1.085991
C16 C18 1.388500
C17 H21 1.085019
C17 C20 1.386841
C18 C22 1.389793
C18 H23 1.083634
C20 H24 1.083627
C20 C22 1.389902
C22 H25 1.083728
C27 N28 1.149089

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -633.69436186737641 Eh
Nuclear Repulsion 901.59574183168877 Eh
Electronic Energy -1535.29010574468020 Eh
One Electron Energy -2625.31900254318998 Eh
Two Electron Energy 1090.02889679850978 Eh
Potential Energy -1264.43858140911652 Eh
Kinetic Energy 630.74421954174011 Eh
Virial Ratio 2.00467724036818

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.861534059 -0.560831987 1.300702073
y 13.830513352 -13.058924660 0.771588692
z 0.018171298 0.294849975 0.313021273
μ [Debye] 3.925541269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.69436187 Eh
Dispersion correction -0.06676059 Eh
Final Single Point Energy -633.76189549 Eh
Nuclear Repulsion 901.59574183 Eh

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