GENERAL INFO

Title: C_31_P_1_31_F_P_1_31_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487071
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F4N2
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.369691
N2 C4 1.498725
C4 F6 1.335405
C4 F5 1.334798
C4 N7 1.397065
N7 C8 1.403690
N7 C12 1.403382
C8 H13 1.078674
C8 C9 1.326945
C9 C10 1.497452
C9 H14 1.081490
C10 H16 1.095840
C10 H15 1.097116
C10 C11 1.497392
C11 H17 1.081416
C11 C12 1.326958
C12 H18 1.078485

Total SCF energy

Value Units
Total Energy -739.35601907 Eh
Nuclear Repulsion 797.70237567 Eh
Electronic Energy -1537.05839475 Eh
One Electron Energy -2603.62674774 Eh
Two Electron Energy 1066.56835299 Eh
Potential Energy -1477.14684935 Eh
Kinetic Energy 737.79083028 Eh
Virial Ratio 2.00212145
MP2 Energy -740.59635546 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.13241 17.29032 -0.84209
y 3.39049 -3.29182 0.09867
z -0.94054 0.80936 -0.13118
μ [Debye] 2.18070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.35601907 Eh
Dispersion correction -0.01145385 Eh
Final Single Point Energy -740.60780931 Eh
Nuclear Repulsion 797.70237567 Eh
MP2 Energy -740.59635546 Eh

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