GENERAL INFO

Title: S_16_R_1_16_R_1_16_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487365
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
C1 H9 1.088435
C1 H10 1.090214
C1 H8 1.090192
C1 N2 1.494980
N2 S4 1.567637
N2 C3 1.474256
C3 H12 1.089606
C3 H11 1.091054
C3 H13 1.084243
S4 N5 1.567624
N5 C7 1.474029
N5 C6 1.495545
C6 H14 1.090318
C6 H15 1.088507
C6 H16 1.090092
C7 H18 1.091003
C7 H17 1.084345
C7 H19 1.089794

Total SCF energy

Value Units
Total Energy -665.51062835 Eh
Nuclear Repulsion 419.90828684 Eh
Electronic Energy -1085.41891519 Eh
One Electron Energy -1718.52536132 Eh
Two Electron Energy 633.10644613 Eh
Potential Energy -1329.88157030 Eh
Kinetic Energy 664.37094195 Eh
Virial Ratio 2.00171544
MP2 Energy -666.19519153 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.72140 -0.67664 0.04476
y 2.09865 -1.97041 0.12824
z -4.52303 4.24686 -0.27617
μ [Debye] 0.78228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -665.51062835 Eh
Dispersion correction -0.01105392 Eh
Final Single Point Energy -666.20624545 Eh
Nuclear Repulsion 419.90828684 Eh
MP2 Energy -666.19519153 Eh

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