GENERAL INFO

Title: chinomethionat_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400385
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H6N2OS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C15 1.780774
S1 C10 1.747039
S2 C15 1.780728
S2 C12 1.747205
O3 C15 1.187438
N4 C10 1.289893
N4 C6 1.354969
N5 C7 1.353766
N5 C12 1.290253
C6 C7 1.416579
C6 C9 1.404653
C7 C11 1.405793
C8 C13 1.413870
C8 C9 1.373558
C8 C14 1.501038
C9 H16 1.083123
C10 C12 1.428792
C11 H17 1.081628
C11 C13 1.368323
C13 H18 1.082853
C14 H20 1.090649
C14 H19 1.090321
C14 H21 1.088632

Total SCF energy

Value Units
Total Energy -1365.86650065 Eh
Nuclear Repulsion 1122.25575245 Eh
Electronic Energy -2488.12225309 Eh
One Electron Energy -4101.55402327 Eh
Two Electron Energy 1613.43177018 Eh
Potential Energy -2728.16160242 Eh
Kinetic Energy 1362.29510177 Eh
Virial Ratio 2.00262160
Dispersion correction -0.007449842 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.08949 23.21607 -1.87341
y -1.22372 1.25178 0.02806
z 0.00904 -0.00723 0.00181
μ [Debye] 4.76238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1365.86650065 Eh
Final Single Point Energy -1365.87395049
Nuclear Repulsion 1122.25575245 Eh
Dispersion correction -0.007449842 Eh

Report data Creative Commons License
This HTML file Creative Commons License