GENERAL INFO

Title: S_20_P_1_20_F_1_P_1_20_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487416
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2S
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 1

Bond distances

Atom1 Atom2 Distance
N1 S4 1.596314
N1 C2 1.480136
N1 H9 1.015130
C2 H10 1.091577
C2 H11 1.088973
C2 C3 1.514923
C3 H14 1.088846
C3 H13 1.088718
C3 H12 1.090100
S4 N6 1.591708
S4 F5 1.620235
N6 H15 1.014123
N6 C7 1.478752
C7 H17 1.089267
C7 C8 1.514384
C7 H16 1.090404
C8 H18 1.090005
C8 H20 1.088365
C8 H19 1.089026

Total SCF energy

Value Units
Total Energy -765.66902970 Eh
Nuclear Repulsion 521.63998203 Eh
Electronic Energy -1287.30901173 Eh
One Electron Energy -2073.08722220 Eh
Two Electron Energy 785.77821047 Eh
Potential Energy -1529.98789969 Eh
Kinetic Energy 764.31887000 Eh
Virial Ratio 2.00176649
MP2 Energy -766.4861427 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.24245 0.06549 0.30794
y 2.87867 -3.52224 -0.64358
z -7.21018 6.53892 -0.67126
μ [Debye] 2.48993

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -765.6690297 Eh
Dispersion correction -0.01097206 Eh
Final Single Point Energy -766.49711476 Eh
Nuclear Repulsion 521.63998203 Eh
MP2 Energy -766.4861427 Eh

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