GENERAL INFO

Title: S_22_R_1_22_R_1_22_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487449
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2S
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 C2 1.508614
C1 H12 1.091252
C1 H14 1.091721
C1 H13 1.090304
C2 N3 1.511078
C2 H16 1.091945
C2 H15 1.092393
N3 S6 1.567940
N3 C4 1.487986
C4 C5 1.520747
C4 H18 1.087130
C4 H17 1.089091
C5 H19 1.090011
C5 H21 1.090084
C5 H20 1.088821
S6 N7 1.568112
N7 C10 1.510702
N7 C8 1.487885
C8 H23 1.088973
C8 H22 1.087996
C8 C9 1.520395
C9 H24 1.089901
C9 H26 1.088733
C9 H25 1.089972
C10 H27 1.092445
C10 C11 1.509028
C10 H28 1.092038
C11 H30 1.091029
C11 H31 1.092113
C11 H29 1.090340

Total SCF energy

Value Units
Total Energy -822.29031799 Eh
Nuclear Repulsion 822.29387518 Eh
Electronic Energy -1644.58419317 Eh
One Electron Energy -2723.42316899 Eh
Two Electron Energy 1078.83897583 Eh
Potential Energy -1643.03142922 Eh
Kinetic Energy 820.74111123 Eh
Virial Ratio 2.00188757
MP2 Energy -823.34678116 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.23067 0.22892 -0.00175
y -2.80892 2.65600 -0.15293
z 0.59404 -0.56602 0.02802
μ [Debye] 0.39521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -822.29031799 Eh
Dispersion correction -0.02011404 Eh
Final Single Point Energy -823.3668952 Eh
Nuclear Repulsion 822.29387518 Eh
MP2 Energy -823.34678116 Eh

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