GENERAL INFO

Title: S_17_P_1_17_F_P_1_17_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487371
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2S
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
N1 S6 1.688997
N1 C2 1.481481
N1 H14 1.016347
C2 C3 1.530788
C2 C5 1.525184
C2 C4 1.528698
C3 H15 1.090400
C3 H17 1.090780
C3 H16 1.090717
C4 H18 1.089689
C4 H20 1.090093
C4 H19 1.092443
C5 H22 1.089402
C5 H23 1.090482
C5 H21 1.088140
S6 N9 1.689063
S6 F7 1.737660
S6 F8 1.739022
N9 C10 1.481422
N9 H24 1.016469
C10 C13 1.525333
C10 C11 1.528618
C10 C12 1.530831
C11 H27 1.089904
C11 H26 1.092628
C11 H25 1.089751
C12 H28 1.090320
C12 H29 1.090697
C12 H30 1.090616
C13 H31 1.090401
C13 H33 1.089010
C13 H32 1.088187

Total SCF energy

Value Units
Total Energy -1022.31355626 Eh
Nuclear Repulsion 1120.22266115 Eh
Electronic Energy -2142.53621741 Eh
One Electron Energy -3631.84631739 Eh
Two Electron Energy 1489.31009998 Eh
Potential Energy -2042.76320208 Eh
Kinetic Energy 1020.44964582 Eh
Virial Ratio 2.00182656
MP2 Energy -1023.66362074 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.09386 -0.08475 0.00912
y -1.35211 1.18784 -0.16427
z -3.07762 2.70639 -0.37123
μ [Debye] 1.03210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1022.31355626 Eh
Dispersion correction -0.02209068 Eh
Final Single Point Energy -1023.68571142 Eh
Nuclear Repulsion 1120.22266115 Eh
MP2 Energy -1023.66362074 Eh

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