GENERAL INFO

Title: C_10_P_1_10_F_P_1_10_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486795
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3
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 1.337423
C2 F3 1.338977
C2 F4 1.336145
C2 C5 1.499062
C5 C6 1.389799
C5 C10 1.389162
C6 C7 1.385175
C6 H11 1.081600
C7 C8 1.386885
C7 H12 1.081555
C8 H13 1.081964
C8 C9 1.386293
C9 C10 1.386426
C9 H14 1.081694
C10 H15 1.081319

Total SCF energy

Value Units
Total Energy -568.03939298 Eh
Nuclear Repulsion 530.06945572 Eh
Electronic Energy -1098.10884870 Eh
One Electron Energy -1833.15875316 Eh
Two Electron Energy 735.04990446 Eh
Potential Energy -1134.83546203 Eh
Kinetic Energy 566.79606906 Eh
Virial Ratio 2.00219360
MP2 Energy -569.00496255 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.63302 -13.46269 1.17033
y 1.05970 -0.98146 0.07824
z -0.49386 0.44066 -0.05320
μ [Debye] 2.98445

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -568.03939298 Eh
Dispersion correction -0.00983556 Eh
Final Single Point Energy -569.01479811 Eh
Nuclear Repulsion 530.06945572 Eh
MP2 Energy -569.00496255 Eh

Report data Creative Commons License
This HTML file Creative Commons License