GENERAL INFO

Title: C_38_P_1_38_F_P_1_38_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487155
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11F2P
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
C1 H9 1.096534
C1 F3 1.358284
C1 P4 1.866941
C1 F2 1.358245
P4 C5 1.858018
P4 C7 1.858385
C5 H10 1.091533
C5 H11 1.094331
C5 C6 1.524291
C6 H12 1.090010
C6 H14 1.089972
C6 H13 1.090324
C7 H16 1.094793
C7 C8 1.524480
C7 H15 1.092876
C8 H18 1.089817
C8 H17 1.090230
C8 H19 1.088295

Total SCF energy

Value Units
Total Energy -736.97530355 Eh
Nuclear Repulsion 495.89380342 Eh
Electronic Energy -1232.86910697 Eh
One Electron Energy -2000.95517209 Eh
Two Electron Energy 768.08606512 Eh
Potential Energy -1472.78273276 Eh
Kinetic Energy 735.80742922 Eh
Virial Ratio 2.00158720
MP2 Energy -737.77946656 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.63806 -1.37938 0.25868
y -15.61765 14.77820 -0.83945
z -7.27255 6.31101 -0.96154
μ [Debye] 3.31036

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -736.97530355 Eh
Dispersion correction -0.01178065 Eh
Final Single Point Energy -737.79124721 Eh
Nuclear Repulsion 495.89380342 Eh
MP2 Energy -737.77946656 Eh

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