GENERAL INFO

Title: SP_A19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484562
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 N25 1.477785
C1 C6 1.389973
C1 C2 1.390156
C2 C3 1.394376
C2 C30 1.440042
C3 C4 1.387944
C3 H7 1.083861
C4 C9 1.527124
C4 C5 1.388748
C5 H8 1.084208
C5 C6 1.392638
C6 C28 1.440139
C9 H10 1.087919
C9 C24 1.479786
C9 H11 1.093602
H12 C24 1.089352
C13 C15 1.429375
C13 C24 1.379090
C13 C14 1.429494
C14 H17 1.084832
C14 C16 1.372124
C15 H19 1.082567
C15 C18 1.368863
C16 C20 1.397758
C16 H21 1.082693
C18 C20 1.403750
C18 H22 1.082828
C20 H23 1.085371
N25 O26 1.207979
N25 O27 1.209586
C28 N29 1.148059
C30 N31 1.147974

Total SCF energy

Value Units
Total Energy -930.59245757783697 Eh
Nuclear Repulsion 1441.71726074511162 Eh
Electronic Energy -2372.30971771150871 Eh
One Electron Energy -4102.25603484257226 Eh
Two Electron Energy 1729.94631713106378 Eh
Potential Energy -1857.43749930976355 Eh
Kinetic Energy 926.84504173192659 Eh
Virial Ratio 2.00404319565535

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 5.616383582 -3.675357412 1.941026170
y 27.174659779 -19.072536936 8.102122843
z 1.936914463 -1.480197930 0.456716533
μ [Debye] 21.208493092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.59245758 Eh
Dispersion correction -0.08003272 Eh
Final Single Point Energy -930.6724903 Eh
Nuclear Repulsion 1441.71726075 Eh

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