GENERAL INFO

Title: C_11_P_1_11_F_1_P_1_11_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486804
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F4
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 1

Bond distances

Atom1 Atom2 Distance
F1 C2 1.284141
C2 C7 1.376548
C2 C3 1.542257
C3 F6 1.309230
C3 F5 1.322962
C3 F4 1.322909
C7 C12 1.428771
C7 C8 1.429843
C8 C9 1.367591
C8 H13 1.081193
C9 H14 1.080649
C9 C10 1.399301
C10 C11 1.397451
C10 H15 1.082821
C11 C12 1.368834
C11 H16 1.080482
C12 H17 1.079884

Total SCF energy

Value Units
Total Energy -705.40758405 Eh
Nuclear Repulsion 718.36175497 Eh
Electronic Energy -1423.76933902 Eh
One Electron Energy -2381.65578694 Eh
Two Electron Energy 957.88644792 Eh
Potential Energy -1409.28039903 Eh
Kinetic Energy 703.87281499 Eh
Virial Ratio 2.00218046
MP2 Energy -706.56891582 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -18.75280 15.94817 -2.80463
y 1.95632 -1.44967 0.50664
z 2.18389 -2.06120 0.12270
μ [Debye] 7.25089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.40758405 Eh
Dispersion correction -0.01168647 Eh
Final Single Point Energy -706.58060229 Eh
Nuclear Repulsion 718.36175497 Eh
MP2 Energy -706.56891582 Eh

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