GENERAL INFO

Title: constrA4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484718
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12F3
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 C2 1.387644
C1 C6 1.389585
C1 C27 1.512876
C2 C3 1.386897
C2 H7 1.082816
C3 C4 1.390800
C3 H8 1.084730
C4 C11 1.525570
C4 C5 1.391812
C5 H9 1.085511
C5 C6 1.386576
C6 H10 1.083124
C11 H13 1.095187
C11 H12 1.088633
C11 C26 1.471353
H14 C26 1.089555
C15 C17 1.425854
C15 C26 1.384141
C15 C16 1.425948
C16 H19 1.084743
C16 C18 1.373430
C17 H21 1.082339
C17 C20 1.370708
C18 C22 1.396871
C18 H23 1.082689
C20 C22 1.401970
C20 H24 1.082830
C22 H25 1.085228
C27 F30 1.346514
C27 F28 1.342519
C27 F29 1.340803

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -878.62747368041164 Eh
Nuclear Repulsion 1201.95584691171280 Eh
Electronic Energy -2080.58332567458183 Eh
One Electron Energy -3567.91941650911440 Eh
Two Electron Energy 1487.33609083453257 Eh
Potential Energy -1753.67382335179946 Eh
Kinetic Energy 875.04634967138782 Eh
Virial Ratio 2.00409249636933

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 6.033277479 -5.373606728 0.659670751
y 34.726300797 -28.412468182 6.313832615
z 0.469011077 -0.741675594 -0.272664518
μ [Debye] 16.150720049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.62747368 Eh
Dispersion correction -0.06839989 Eh
Final Single Point Energy -878.6968744 Eh
Nuclear Repulsion 1201.95584691 Eh

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