GENERAL INFO

Title: S_21_R_1_21_R_1_21_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487436
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2S
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 2

Bond distances

Atom1 Atom2 Distance
N1 S4 1.568530
N1 H10 1.021241
N1 C2 1.501009
C2 H11 1.092086
C2 H12 1.092335
C2 C3 1.507293
C3 H13 1.092486
C3 H14 1.089879
C3 H15 1.092107
S4 N5 1.563664
N5 C8 1.501554
N5 C6 1.483748
C6 H16 1.093753
C6 H17 1.089556
C6 C7 1.525839
C7 H20 1.089863
C7 H19 1.088334
C7 H18 1.089782
C8 C9 1.507697
C8 H22 1.093366
C8 H21 1.093441
C9 H25 1.092484
C9 H23 1.090458
C9 H24 1.092126

Total SCF energy

Value Units
Total Energy -744.04539245 Eh
Nuclear Repulsion 598.80754374 Eh
Electronic Energy -1342.85293619 Eh
One Electron Energy -2175.79955243 Eh
Two Electron Energy 832.94661624 Eh
Potential Energy -1484.74365009 Eh
Kinetic Energy 740.69825764 Eh
Virial Ratio 2.00451889

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.38644 1.38064 -0.00579
y -0.79995 0.11305 -0.68690
z -1.68291 1.90562 0.22271
μ [Debye] 1.83550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -744.04539245 Eh
Dispersion correction -0.01360945 Eh
Final Single Point Energy -744.01796939 Eh
Nuclear Repulsion 598.80754374 Eh

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