GENERAL INFO

Title: constrB4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484742
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 C27 1.524543
C1 C6 1.401156
C1 C2 1.392488
C2 C3 1.376922
C2 H7 1.081970
C3 H8 1.084549
C3 C4 1.420187
C4 C11 1.391585
C4 C5 1.422428
C5 H9 1.082117
C5 C6 1.370900
C6 H10 1.083026
C11 H12 1.089562
C11 C26 1.464732
H13 C26 1.095067
H14 C26 1.088866
C15 C16 1.392136
C15 C17 1.392074
C15 C26 1.527211
C16 C18 1.388506
C16 H19 1.085983
C17 H21 1.085024
C17 C20 1.386903
C18 C22 1.389773
C18 H23 1.083644
C20 C22 1.389794
C20 H24 1.083634
C22 H25 1.083732
C27 F28 1.337927
C27 F29 1.334064
C27 F30 1.339089

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -878.62043801227878 Eh
Nuclear Repulsion 1202.46131977111781 Eh
Electronic Energy -2081.08175954823400 Eh
One Electron Energy -3567.69878779132569 Eh
Two Electron Energy 1486.61702824309191 Eh
Potential Energy -1753.66025099997614 Eh
Kinetic Energy 875.03981298769747 Eh
Virial Ratio 2.00409195669893

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 3.337381534 -2.075869343 1.261512191
y 36.399465571 -34.434056675 1.965408895
z 0.596180680 -0.255379196 0.340801484
μ [Debye] 5.999069116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.62043801 Eh
Dispersion correction -0.06857009 Eh
Final Single Point Energy -878.68997569 Eh
Nuclear Repulsion 1202.46131977 Eh

Report data Creative Commons License
This HTML file Creative Commons License