GENERAL INFO

Title: SP_TSAB14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484606
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 C6 1.386468
C1 N27 1.490236
C1 C2 1.383023
C2 H7 1.081541
C2 C3 1.384403
C3 H8 1.084626
C3 C4 1.399933
C4 C11 1.455810
C4 C5 1.401226
C5 C6 1.381792
C5 H9 1.083291
C6 H10 1.081567
C11 H13 1.387068
C11 H12 1.088228
C11 C26 1.404165
H13 C26 1.266558
H14 C26 1.087934
C15 C26 1.467730
C15 C16 1.397600
C15 C17 1.398380
C16 C18 1.385020
C16 H19 1.085300
C17 C20 1.383343
C17 H21 1.084348
C18 H23 1.083176
C18 C22 1.389744
C20 H24 1.083277
C20 C22 1.392542
C22 H25 1.083905
N27 O28 1.210393
N27 O29 1.210073

Total SCF energy

Value Units
Total Energy -746.01459592690742 Eh
Nuclear Repulsion 1033.67226558245670 Eh
Electronic Energy -1779.68686076977497 Eh
One Electron Energy -3043.09546774020646 Eh
Two Electron Energy 1263.40860697043149 Eh
Potential Energy -1488.90513591609124 Eh
Kinetic Energy 742.89053998918371 Eh
Virial Ratio 2.00420527085695

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.773704849 -0.460739080 0.312965768
y 19.836113269 -16.022798238 3.813315031
z -1.123414428 0.669965781 -0.453448647
μ [Debye] 9.793325300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -746.01459593 Eh
Dispersion correction -0.06614682 Eh
Final Single Point Energy -746.08074275 Eh
Nuclear Repulsion 1033.67226558 Eh

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