GENERAL INFO

Title: C_31_P_1_31_F_P_1_31_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487070
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F4N2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 N2 1.370272
N2 F3 1.369692
N2 C4 1.498727
C4 F6 1.335405
C4 F5 1.334797
C4 N7 1.397066
N7 C8 1.403690
N7 C12 1.403382
C8 H13 1.078673
C8 C9 1.326945
C9 C10 1.497453
C9 H14 1.081489
C10 H16 1.095841
C10 H15 1.097116
C10 C11 1.497392
C11 H17 1.081416
C11 C12 1.326958
C12 H18 1.078486

Total SCF energy

Value Units
Total Energy -739.49090702 Eh
Nuclear Repulsion 797.73985256 Eh
Electronic Energy -1537.23075958 Eh
One Electron Energy -2603.66953216 Eh
Two Electron Energy 1066.43877258 Eh
Potential Energy -1474.34037259 Eh
Kinetic Energy 734.84946557 Eh
Virial Ratio 2.00631618

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.13241 17.38041 -0.75199
y 3.39049 -3.30695 0.08354
z -0.94054 0.81650 -0.12404
μ [Debye] 1.94885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.49090702 Eh
Dispersion correction -0.01030144 Eh
Final Single Point Energy -739.44607392 Eh
Nuclear Repulsion 797.73985256 Eh

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