GENERAL INFO

Title: C_37_P_1_37_F_P_1_37_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487143
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12F2P2
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 1.368585
C2 F3 1.369201
P4 C2 1.875011
P4 C5 1.845354
P4 C6 1.845047
C5 H10 1.089272
C5 H11 1.088471
C5 H12 1.089731
C6 H14 1.089350
C6 H13 1.089999
C6 H15 1.089383
P7 C2 1.874077
P7 C9 1.845730
P7 C8 1.845980
C8 H18 1.089782
C8 H17 1.089451
C8 H16 1.089475
C9 H19 1.088322
C9 H21 1.089376
C9 H20 1.089769

Total SCF energy

Value Units
Total Energy -1078.66145035 Eh
Nuclear Repulsion 709.96550564 Eh
Electronic Energy -1788.62695599 Eh
One Electron Energy -2901.68157702 Eh
Two Electron Energy 1113.05462103 Eh
Potential Energy -2155.88582694 Eh
Kinetic Energy 1077.22437659 Eh
Virial Ratio 2.00133405
MP2 Energy -1079.55185562 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.40191 0.37063 -0.03128
y -0.24696 0.22435 -0.02261
z -3.47527 3.22888 -0.24638
μ [Debye] 0.63389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1078.66145035 Eh
Dispersion correction -0.01656324 Eh
Final Single Point Energy -1079.56841885 Eh
Nuclear Repulsion 709.96550564 Eh
MP2 Energy -1079.55185562 Eh

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