GENERAL INFO

Title: constrB3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484741
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 1.398721
C1 H26 1.085640
C1 C6 1.396528
C2 C27 1.516704
C2 C3 1.371333
C3 H7 1.083938
C3 C4 1.422886
C4 C10 1.390262
C4 C5 1.421599
C5 H8 1.082325
C5 C6 1.374312
C6 H9 1.082656
C10 H11 1.089578
C10 C25 1.465477
H12 C25 1.095214
H13 C25 1.088881
C14 C25 1.526804
C14 C16 1.392020
C14 C15 1.392036
C15 C17 1.388507
C15 H18 1.086019
C16 C19 1.386955
C16 H20 1.085055
C17 H22 1.083647
C17 C21 1.389787
C19 H23 1.083638
C19 C21 1.389744
C21 H24 1.083727
C27 F30 1.339989
C27 F28 1.338057
C27 F29 1.339853

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -878.62207379986580 Eh
Nuclear Repulsion 1211.34964496798625 Eh
Electronic Energy -2089.97170261505835 Eh
One Electron Energy -3585.52911755693867 Eh
Two Electron Energy 1495.55741494188055 Eh
Potential Energy -1753.66255640030909 Eh
Kinetic Energy 875.04048260044328 Eh
Virial Ratio 2.00409305771635

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.153519229 0.529152440 0.375633211
y 33.060615661 -31.537401005 1.523214655
z -7.451182966 5.862077536 -1.589105430
μ [Debye] 5.675977368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.6220738 Eh
Dispersion correction -0.06851789 Eh
Final Single Point Energy -878.69171223 Eh
Nuclear Repulsion 1211.34964497 Eh

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