GENERAL INFO

Title: C_37_P_1_37_F_1_P_1_37_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487140
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12FP2
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 1.314420
C2 P6 1.754479
C2 P3 1.753028
P3 C5 1.830628
P3 C4 1.827894
C4 H10 1.087711
C4 H11 1.089152
C4 H9 1.088306
C5 H12 1.088954
C5 H14 1.089856
C5 H13 1.086269
P6 C8 1.829725
P6 C7 1.828973
C7 H16 1.087556
C7 H17 1.089053
C7 H15 1.088412
C8 H20 1.089865
C8 H18 1.086492
C8 H19 1.088911

Total SCF energy

Value Units
Total Energy -978.69872594 Eh
Nuclear Repulsion 568.83298263 Eh
Electronic Energy -1547.53170857 Eh
One Electron Energy -2465.06078030 Eh
Two Electron Energy 917.52907173 Eh
Potential Energy -1956.11964524 Eh
Kinetic Energy 977.42091930 Eh
Virial Ratio 2.00130732
MP2 Energy -979.44846755 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.22725 1.11066 -0.11659
y 6.01631 -5.36494 0.65136
z -3.19572 2.84357 -0.35215
μ [Debye] 1.90529

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -978.69872594 Eh
Dispersion correction -0.01575943 Eh
Final Single Point Energy -979.46422699 Eh
Nuclear Repulsion 568.83298263 Eh
MP2 Energy -979.44846755 Eh

Report data Creative Commons License
This HTML file Creative Commons License