GENERAL INFO

Title: C_37_P_1_37_F_P_1_37_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487142
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12F2P2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.368584
C2 F3 1.369201
P4 C2 1.875011
P4 C5 1.845354
P4 C6 1.845048
C5 H10 1.089272
C5 H11 1.088471
C5 H12 1.089731
C6 H14 1.089349
C6 H13 1.089999
C6 H15 1.089383
P7 C2 1.874077
P7 C9 1.845730
P7 C8 1.845979
C8 H18 1.089782
C8 H17 1.089453
C8 H16 1.089474
C9 H19 1.088322
C9 H21 1.089375
C9 H20 1.089769

Total SCF energy

Value Units
Total Energy -1078.56663477 Eh
Nuclear Repulsion 709.93286958 Eh
Electronic Energy -1788.49950435 Eh
One Electron Energy -2901.25687507 Eh
Two Electron Energy 1112.75737072 Eh
Potential Energy -2153.28653366 Eh
Kinetic Energy 1074.71989889 Eh
Virial Ratio 2.00357929

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.40191 0.38704 -0.01487
y -0.24696 0.23258 -0.01438
z -3.47527 3.36563 -0.10964
μ [Debye] 0.28361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1078.56663477 Eh
Dispersion correction -0.01197957 Eh
Final Single Point Energy -1078.54966684 Eh
Nuclear Repulsion 709.93286958 Eh

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