GENERAL INFO

Title: constrB15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484730
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F3
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 1.401633
C1 F26 1.301747
C1 C6 1.406522
C2 C3 1.367475
C2 F25 1.322289
C3 H7 1.083904
C3 C4 1.422883
C4 C9 1.388380
C4 C5 1.422637
C5 H8 1.081765
C5 C6 1.364696
C6 F27 1.322593
C9 H10 1.089110
C9 C24 1.465838
H11 C24 1.094940
H12 C24 1.089078
C13 C15 1.391986
C13 C24 1.527001
C13 C14 1.392075
C14 C16 1.388386
C14 H17 1.086053
C15 H19 1.085082
C15 C18 1.387009
C16 C20 1.389864
C16 H21 1.083639
C18 H22 1.083626
C18 C20 1.389730
C20 H23 1.083723

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -839.23437830678949 Eh
Nuclear Repulsion 1095.07356317699509 Eh
Electronic Energy -1934.30793271219591 Eh
One Electron Energy -3301.04049777617729 Eh
Two Electron Energy 1366.73256506398138 Eh
Potential Energy -1675.12132461075043 Eh
Kinetic Energy 835.88694630396105 Eh
Virial Ratio 2.00400464682171

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.190943729 -1.111855102 1.079088627
y 32.888196010 -31.939771471 0.948424539
z 0.650082329 -0.248303585 0.401778744
μ [Debye] 3.791769312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -839.23437831 Eh
Dispersion correction -0.06285564 Eh
Final Single Point Energy -839.29820207 Eh
Nuclear Repulsion 1095.07356318 Eh

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