GENERAL INFO

Title: S_17_R_1_17_R_1_17_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487376
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2S
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 S6 1.557613
N1 H12 1.024248
N1 C2 1.548765
C2 C4 1.514743
C2 C5 1.524917
C2 C3 1.525069
C3 H15 1.090601
C3 H13 1.089383
C3 H14 1.090641
C4 H18 1.089969
C4 H16 1.093800
C4 H17 1.093509
C5 H20 1.090792
C5 H21 1.090628
C5 H19 1.089396
S6 N7 1.557511
N7 H22 1.024298
N7 C8 1.548630
C8 C10 1.514772
C8 C11 1.524742
C8 C9 1.525123
C9 H23 1.089349
C9 H24 1.090589
C9 H25 1.090716
C10 H26 1.089807
C10 H27 1.093528
C10 H28 1.093595
C11 H31 1.090657
C11 H29 1.089435
C11 H30 1.090801

Total SCF energy

Value Units
Total Energy -822.52689967 Eh
Nuclear Repulsion 792.55172036 Eh
Electronic Energy -1615.07862002 Eh
One Electron Energy -2664.05637530 Eh
Two Electron Energy 1048.97775527 Eh
Potential Energy -1640.98600663 Eh
Kinetic Energy 818.45910697 Eh
Virial Ratio 2.00497006

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00474 0.03542 0.03069
y 0.05817 -0.92363 -0.86546
z 0.02036 -0.05028 -0.02992
μ [Debye] 2.20253

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -822.52689967 Eh
Dispersion correction -0.01813343 Eh
Final Single Point Energy -822.49975916 Eh
Nuclear Repulsion 792.55172036 Eh

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