GENERAL INFO

Title: S_20_R_1_20_R_1_20_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487425
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2S
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 S4 1.561124
N1 C2 1.504803
N1 H8 1.025467
C2 C3 1.505531
C2 H10 1.093459
C2 H9 1.093507
C3 H12 1.090475
C3 H11 1.093023
C3 H13 1.092927
S4 N5 1.561156
N5 C6 1.504149
N5 H14 1.025481
C6 C7 1.505261
C6 H16 1.093542
C6 H15 1.093420
C7 H19 1.092939
C7 H17 1.090273
C7 H18 1.092961

Total SCF energy

Value Units
Total Energy -665.51613037 Eh
Nuclear Repulsion 405.49766608 Eh
Electronic Energy -1071.01379645 Eh
One Electron Energy -1690.18190409 Eh
Two Electron Energy 619.16810764 Eh
Potential Energy -1329.88924412 Eh
Kinetic Energy 664.37311375 Eh
Virial Ratio 2.00172044
MP2 Energy -666.19691888 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.25182 0.37279 0.12097
y 2.89414 -4.31549 -1.42135
z 0.15725 -0.25494 -0.09770
μ [Debye] 3.63433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -665.51613037 Eh
Dispersion correction -0.01042758 Eh
Final Single Point Energy -666.20734646 Eh
Nuclear Repulsion 405.49766608 Eh
MP2 Energy -666.19691888 Eh

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