GENERAL INFO

Title: S_21_R_1_21_R_1_21_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487437
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2S
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 1.568529
N1 H10 1.021242
N1 C2 1.501010
C2 H11 1.092086
C2 H12 1.092335
C2 C3 1.507293
C3 H13 1.092486
C3 H14 1.089878
C3 H15 1.092107
S4 N5 1.563664
N5 C8 1.501554
N5 C6 1.483748
C6 H16 1.093753
C6 H17 1.089556
C6 C7 1.525839
C7 H20 1.089864
C7 H19 1.088334
C7 H18 1.089783
C8 C9 1.507697
C8 H22 1.093367
C8 H21 1.093440
C9 H25 1.092483
C9 H23 1.090458
C9 H24 1.092126

Total SCF energy

Value Units
Total Energy -743.91194065 Eh
Nuclear Repulsion 598.80591721 Eh
Electronic Energy -1342.71785786 Eh
One Electron Energy -2176.42550060 Eh
Two Electron Energy 833.70764275 Eh
Potential Energy -1486.47015287 Eh
Kinetic Energy 742.55821223 Eh
Virial Ratio 2.00182306
MP2 Energy -744.7797694 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.38644 1.40206 0.01562
y -0.79995 0.18444 -0.61552
z -1.68291 1.88971 0.20679
μ [Debye] 1.65093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -743.91194065 Eh
Dispersion correction -0.01506803 Eh
Final Single Point Energy -744.79483743 Eh
Nuclear Repulsion 598.80591721 Eh
MP2 Energy -744.7797694 Eh

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