GENERAL INFO

Title: S_39_P_1_39_F_P_1_39_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487659
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2P2S
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 C2 1.528503
C1 H16 1.089854
C1 H14 1.090951
C1 H15 1.090739
C2 H18 1.088457
C2 H17 1.090320
C2 P3 1.844955
P3 S6 2.196672
P3 C4 1.852808
C4 C5 1.521234
C4 H19 1.090148
C4 H20 1.094459
C5 H22 1.090002
C5 H23 1.090539
C5 H21 1.089784
S6 P9 2.199454
S6 F8 1.762323
S6 F7 1.753079
P9 C10 1.851233
P9 C12 1.846820
C10 H25 1.091117
C10 H24 1.088402
C10 C11 1.526684
C11 H27 1.089826
C11 H26 1.090421
C11 H28 1.090726
C12 C13 1.520864
C12 H29 1.096037
C12 H30 1.090219
C13 H32 1.086918
C13 H33 1.089766
C13 H31 1.090697

Total SCF energy

Value Units
Total Energy -1595.28099287 Eh
Nuclear Repulsion 1344.88318992 Eh
Electronic Energy -2940.16418279 Eh
One Electron Energy -4877.73550434 Eh
Two Electron Energy 1937.57132155 Eh
Potential Energy -3188.55205584 Eh
Kinetic Energy 1593.27106297 Eh
Virial Ratio 2.00126151
MP2 Energy -1596.57779783 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.76705 -0.75865 0.00840
y 1.30314 -1.25621 0.04694
z -1.72181 1.41565 -0.30617
μ [Debye] 0.78759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1595.28099287 Eh
Dispersion correction -0.02986585 Eh
Final Single Point Energy -1596.60766367 Eh
Nuclear Repulsion 1344.88318992 Eh
MP2 Energy -1596.57779783 Eh

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