GENERAL INFO

Title: SP_A14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484557
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 C2 1.383860
C1 N27 1.485113
C1 C6 1.383369
C2 C3 1.386477
C2 H7 1.081700
C3 C4 1.392646
C3 H8 1.084603
C4 C11 1.532018
C4 C5 1.392953
C5 C6 1.386224
C5 H9 1.084982
C6 H10 1.081579
C11 C26 1.471962
C11 H12 1.087290
C11 H13 1.092180
H14 C26 1.089084
C15 C17 1.424786
C15 C26 1.386220
C15 C16 1.424596
C16 C18 1.374068
C16 H19 1.084764
C17 H21 1.082495
C17 C20 1.370941
C18 C22 1.396374
C18 H23 1.082697
C20 H24 1.082855
C20 C22 1.401938
C22 H25 1.085163
N27 O29 1.212021
N27 O28 1.211374

Total SCF energy

Value Units
Total Energy -746.04087892237249 Eh
Nuclear Repulsion 1064.97317403135867 Eh
Electronic Energy -1811.01405548428693 Eh
One Electron Energy -3106.11498280325031 Eh
Two Electron Energy 1295.10092731896339 Eh
Potential Energy -1488.96626841834359 Eh
Kinetic Energy 742.92538949597122 Eh
Virial Ratio 2.00419354281123

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.511468123 -2.626951819 0.884516304
y 16.622090531 -10.965803405 5.656287125
z -0.604097431 0.069773541 -0.534323890
μ [Debye] 14.615107561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -746.04087892 Eh
Dispersion correction -0.06832796 Eh
Final Single Point Energy -746.10920688 Eh
Nuclear Repulsion 1064.97317403 Eh

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