GENERAL INFO

Title: chinomethionat_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400386
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 1.780743
S1 C10 1.746912
S2 C15 1.780818
S2 C12 1.747067
O3 C15 1.187530
N4 C6 1.353374
N4 C10 1.291006
N5 C7 1.352436
N5 C12 1.291337
C6 C7 1.415388
C6 C9 1.407748
C7 C11 1.408624
C8 C13 1.417142
C8 C9 1.370745
C8 C14 1.498349
C9 H16 1.082593
C10 C12 1.427080
C11 H17 1.081630
C11 C13 1.365725
C13 H18 1.083297
C14 H20 1.091067
C14 H21 1.091095
C14 H19 1.088423

Total SCF energy

Value Units
Total Energy -1365.86741361 Eh
Nuclear Repulsion 1122.30451514 Eh
Electronic Energy -2488.17192876 Eh
One Electron Energy -4101.64799866 Eh
Two Electron Energy 1613.47606990 Eh
Potential Energy -2728.16334557 Eh
Kinetic Energy 1362.29593195 Eh
Virial Ratio 2.00262166
Dispersion correction -0.007452458 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.12509 23.22861 -1.89648
y -1.12446 1.18670 0.06224
z 0.00269 -0.00460 -0.00192
μ [Debye] 4.82307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1365.86741361 Eh
Final Single Point Energy -1365.87486607
Nuclear Repulsion 1122.30451514 Eh
Dispersion correction -0.007452458 Eh

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