GENERAL INFO

Title: S_19_R_1_19_R_1_19_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487401
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2S
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 2

Bond distances

Atom1 Atom2 Distance
N1 H6 1.027396
N1 H7 1.030182
N1 S2 1.562123
S2 N3 1.546894
N3 H8 1.030704
N3 C4 1.521745
C4 H10 1.091720
C4 C5 1.516373
C4 H9 1.094038
C5 H12 1.088115
C5 H13 1.092248
C5 H11 1.089537

Total SCF energy

Value Units
Total Energy -587.11200039 Eh
Nuclear Repulsion 245.85789639 Eh
Electronic Energy -832.96989678 Eh
One Electron Energy -1271.21097289 Eh
Two Electron Energy 438.24107611 Eh
Potential Energy -1173.27315018 Eh
Kinetic Energy 586.16114979 Eh
Virial Ratio 2.00162217
MP2 Energy -587.60701206 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -5.92656 7.71586 1.78929
y 0.74118 -1.50593 -0.76475
z 3.80216 -3.55162 0.25054
μ [Debye] 4.98684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -587.11200039 Eh
Dispersion correction -0.00622481 Eh
Final Single Point Energy -587.61323687 Eh
Nuclear Repulsion 245.85789639 Eh
MP2 Energy -587.60701206 Eh

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