GENERAL INFO

Title: SP_TSAB19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484611
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H10N3O2
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 1.393901
C1 N25 1.477461
C1 C2 1.390892
C2 C3 1.389723
C2 C30 1.439064
C3 C4 1.398103
C3 H7 1.084212
C4 C9 1.453402
C4 C5 1.398904
C5 H8 1.082735
C5 C6 1.387445
C6 C28 1.439321
C9 H10 1.088597
C9 C24 1.406012
H11 C24 1.240270
H12 C24 1.088379
C13 C24 1.472365
C13 C14 1.397267
C13 C15 1.397833
C14 C16 1.385074
C14 H17 1.085354
C15 H19 1.084609
C15 C18 1.383563
C16 H21 1.083164
C16 C20 1.389791
C18 H22 1.083266
C18 C20 1.392470
C20 H23 1.083855
N25 O26 1.206906
N25 O27 1.206797
C28 N29 1.147839
C30 N31 1.147813

Total SCF energy

Value Units
Total Energy -930.55916033764743 Eh
Nuclear Repulsion 1405.25413805098788 Eh
Electronic Energy -2335.81329966156864 Eh
One Electron Energy -4028.46052099002236 Eh
Two Electron Energy 1692.64722132845395 Eh
Potential Energy -1857.35614430539499 Eh
Kinetic Energy 926.79698396774756 Eh
Virial Ratio 2.00405933169290

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.355513240 -0.775967141 0.579546098
y 32.264150342 -26.165903101 6.098247242
z -1.173585039 0.689781754 -0.483803285
μ [Debye] 15.618838629

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.55916034 Eh
Dispersion correction -0.07827633 Eh
Final Single Point Energy -930.63743667 Eh
Nuclear Repulsion 1405.25413805 Eh

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