GENERAL INFO

Title: constrB14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484729
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 1.497443
C1 C6 1.392005
C1 C2 1.387404
C2 C3 1.377385
C2 H7 1.081520
C3 C4 1.420052
C3 H8 1.084405
C4 C11 1.395700
C4 C5 1.420355
C5 H9 1.082025
C5 C6 1.374438
C6 H10 1.081560
C11 H12 1.089646
C11 C26 1.462212
H13 C26 1.095292
H14 C26 1.088827
C15 C16 1.392219
C15 C17 1.392305
C15 C26 1.527890
C16 H19 1.085943
C16 C18 1.388528
C17 H21 1.084999
C17 C20 1.386631
C18 C22 1.389753
C18 H23 1.083612
C20 H24 1.083607
C20 C22 1.390065
C22 H25 1.083717
N27 O28 1.208464
N27 O29 1.208798

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -746.00181599005555 Eh
Nuclear Repulsion 1052.51175012156887 Eh
Electronic Energy -1798.51357159552231 Eh
One Electron Energy -3080.52888153343611 Eh
Two Electron Energy 1282.01530993791380 Eh
Potential Energy -1488.83562041530331 Eh
Kinetic Energy 742.83380442524788 Eh
Virial Ratio 2.00426476493926

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.186961011 0.003713133 1.190674143
y 18.673595754 -16.777721195 1.895874560
z 0.159685848 0.442997986 0.602683835
μ [Debye] 5.893065924

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -746.00181599 Eh
Dispersion correction -0.06789171 Eh
Final Single Point Energy -746.07049733 Eh
Nuclear Repulsion 1052.51175012 Eh

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