GENERAL INFO

Title: C_33_P_1_33_F_P_1_33_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487095
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8F2
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 C2 1.356887
C2 C11 1.505398
C2 C4 1.506027
C2 F3 1.357524
C4 C9 1.376974
C4 C5 1.393589
C5 C6 1.382862
C5 C10 1.469453
C6 C7 1.390699
C6 H16 1.082408
C7 C8 1.388436
C7 H17 1.081999
C8 C9 1.392188
C8 H18 1.081633
C9 H19 1.082168
C10 C15 1.382863
C10 C11 1.393466
C11 C12 1.376883
C12 C13 1.392091
C12 H20 1.082170
C13 C14 1.388542
C13 H21 1.081625
C14 C15 1.390740
C14 H22 1.081939
C15 H23 1.082436

Total SCF energy

Value Units
Total Energy -698.12011518 Eh
Nuclear Repulsion 940.59734986 Eh
Electronic Energy -1638.71746505 Eh
One Electron Energy -2820.56041371 Eh
Two Electron Energy 1181.84294866 Eh
Potential Energy -1394.62964189 Eh
Kinetic Energy 696.50952671 Eh
Virial Ratio 2.00231237
MP2 Energy -699.43737204 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.41300 0.37419 -0.03881
y 10.97813 -9.95208 1.02605
z -2.11017 1.90722 -0.20296
μ [Debye] 2.66037

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -698.12011518 Eh
Dispersion correction -0.01989208 Eh
Final Single Point Energy -699.45726412 Eh
Nuclear Repulsion 940.59734986 Eh
MP2 Energy -699.43737204 Eh

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