GENERAL INFO

Title: constrA14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484705
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H12NO2
Calculation type: Geometry optimization Restricted
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 1.484729
C1 C6 1.383853
C1 C2 1.382784
C2 C3 1.386522
C2 H7 1.081676
C3 C4 1.392146
C3 H8 1.084488
C4 C11 1.525553
C4 C5 1.392214
C5 H9 1.085258
C5 C6 1.386968
C6 H10 1.081582
C11 H12 1.088553
C11 H13 1.095189
C11 C26 1.472977
H14 C26 1.089559
C15 C16 1.426822
C15 C17 1.426665
C15 C26 1.382910
C16 H19 1.084763
C16 C18 1.373109
C17 H21 1.082353
C17 C20 1.370307
C18 H23 1.082685
C18 C22 1.397103
C20 H24 1.082824
C20 C22 1.402338
C22 H25 1.085265
N27 O29 1.212159
N27 O28 1.211532

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -746.01319686878082 Eh
Nuclear Repulsion 1052.00447786809536 Eh
Electronic Energy -1798.01767001394865 Eh
One Electron Energy -3080.36174240680248 Eh
Two Electron Energy 1282.34407239285383 Eh
Potential Energy -1488.85503648538770 Eh
Kinetic Energy 742.84183961660688 Eh
Virial Ratio 2.00426922271073

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.728855467 -2.723463626 1.005391841
y 17.253608419 -11.117823952 6.135784467
z 0.825594200 -0.935330688 -0.109736488
μ [Debye] 15.806367801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -746.01319687 Eh
Dispersion correction -0.06772373 Eh
Final Single Point Energy -746.08174995 Eh
Nuclear Repulsion 1052.00447787 Eh

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