GENERAL INFO

Title: S_14_R_1_14_R_1_14_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487340
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2S
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
C1 H6 1.090410
C1 H7 1.088391
C1 N2 1.492384
C1 H8 1.090284
N2 S3 1.556650
N2 H9 1.027200
S3 N4 1.561654
N4 C5 1.474775
N4 H10 1.029917
C5 H12 1.092743
C5 H11 1.092844
C5 H13 1.087046

Total SCF energy

Value Units
Total Energy -587.06198874 Eh
Nuclear Repulsion 251.64823903 Eh
Electronic Energy -838.71022776 Eh
One Electron Energy -1281.89780939 Eh
Two Electron Energy 443.18758163 Eh
Potential Energy -1172.17037836 Eh
Kinetic Energy 585.10838963 Eh
Virial Ratio 2.00333887

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.44046 0.02979 -0.41067
y 4.44133 -4.16735 0.27398
z -2.47325 2.23856 -0.23469
μ [Debye] 1.38940

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -587.06198874 Eh
Dispersion correction -0.00545392 Eh
Final Single Point Energy -587.04565349 Eh
Nuclear Repulsion 251.64823903 Eh

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