GENERAL INFO

Title: SP_B14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484581
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H12NO2
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 1.487128
C1 C6 1.384109
C1 C2 1.383970
C2 C3 1.384424
C2 H7 1.081578
C3 H8 1.084658
C3 C4 1.396822
C4 C11 1.470244
C4 C5 1.396653
C5 C6 1.385043
C5 H9 1.083306
C6 H10 1.081651
C11 H12 1.083590
C11 C15 1.766152
C11 C26 1.431373
H13 C26 1.082770
H14 C26 1.082269
C15 C17 1.412973
C15 C26 1.569715
C15 C16 1.412352
C16 H19 1.083778
C16 C18 1.374639
C17 H21 1.085326
C17 C20 1.376388
C18 C22 1.397528
C18 H23 1.082849
C20 H24 1.082806
C20 C22 1.395615
C22 H25 1.084757
N27 O29 1.211236
N27 O28 1.210988

Total SCF energy

Value Units
Total Energy -746.03271868135698 Eh
Nuclear Repulsion 1097.98500906317781 Eh
Electronic Energy -1844.01773034718713 Eh
One Electron Energy -3171.52039633724144 Eh
Two Electron Energy 1327.50266599005431 Eh
Potential Energy -1488.94512371095152 Eh
Kinetic Energy 742.91240502959465 Eh
Virial Ratio 2.00420010977154

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.265900137 -2.170802063 1.095098074
y 16.840359339 -11.909516543 4.930842796
z -2.090254726 1.567275759 -0.522978966
μ [Debye] 12.907218576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -746.03271868 Eh
Dispersion correction -0.06896173 Eh
Final Single Point Energy -746.10168041 Eh
Nuclear Repulsion 1097.98500906 Eh

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