GENERAL INFO

Title: constrA21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484713
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F2NO2
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 C6 1.385957
C1 N25 1.473144
C1 C2 1.385122
C2 C3 1.384098
C2 F29 1.326132
C3 C4 1.389579
C3 H7 1.083149
C4 C9 1.523842
C4 C5 1.390829
C5 H8 1.083689
C5 C6 1.384075
C6 F28 1.327871
C9 H10 1.088580
C9 H11 1.095155
C9 C24 1.476299
H12 C24 1.089518
C13 C15 1.428026
C13 C24 1.380685
C13 C14 1.428229
C14 H17 1.084776
C14 C16 1.372541
C15 H19 1.082407
C15 C18 1.369706
C16 H21 1.082679
C16 C20 1.397526
C18 H22 1.082820
C18 C20 1.402910
C20 H23 1.085323
N25 O27 1.209647
N25 O26 1.208390

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -944.55062764567947 Eh
Nuclear Repulsion 1318.91256222788161 Eh
Electronic Energy -2263.46318118823501 Eh
One Electron Energy -3888.12432086390118 Eh
Two Electron Energy 1624.66113967566616 Eh
Potential Energy -1885.45095545034337 Eh
Kinetic Energy 940.90032780466390 Eh
Virial Ratio 2.00387958185702

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 4.497576466 -3.255924801 1.241651666
y 31.312972858 -23.945386202 7.367586656
z 1.283588883 -1.162863966 0.120724917
μ [Debye] 18.993475047

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -944.55062765 Eh
Dispersion correction -0.06856032 Eh
Final Single Point Energy -944.62057702 Eh
Nuclear Repulsion 1318.91256223 Eh

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