GENERAL INFO

Title: SP_constrB3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484667
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12F3
Calculation type: Single point
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

Total SCF energy

Value Units
Total Energy -878.64917416656579 Eh
Nuclear Repulsion 1212.89114411758760 Eh
Electronic Energy -2091.54031783665323 Eh
One Electron Energy -3588.59407304728484 Eh
Two Electron Energy 1497.05375521063183 Eh
Potential Energy -1753.77415355010635 Eh
Kinetic Energy 875.12497938354056 Eh
Virial Ratio 2.00402707597892

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.153519229 0.531632587 0.378113358
y 33.060615661 -31.535445137 1.525170524
z -7.451182966 5.862792919 -1.588390046
μ [Debye] 5.679140003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.64917417 Eh
Dispersion correction -0.06851789 Eh
Final Single Point Energy -878.71769205 Eh
Nuclear Repulsion 1212.89114412 Eh

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