GENERAL INFO

Title: thiophanate-methyl_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467376
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C12H13N4O4S2
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 -1

Bond distances

Atom1 Atom2 Distance
S1 C17 1.684305
S2 C18 1.656846
O3 C19 1.359025
O3 C21 1.403126
O4 C22 1.430394
O4 C20 1.321500
O5 C19 1.233399
O6 C20 1.205609
N7 H25 1.019251
N7 C11 1.401669
N7 C17 1.377029
N8 C18 1.340973
N8 H26 1.018126
N8 C12 1.401259
N9 C17 1.333939
N9 C19 1.331928
N10 C20 1.383787
N10 H29 1.008389
N10 C18 1.386029
C11 C13 1.389261
C11 C12 1.406381
C12 C14 1.387121
C13 C15 1.386200
C13 H23 1.082489
C14 H24 1.079119
C14 C16 1.387050
C15 H27 1.082581
C15 C16 1.384634
C16 H28 1.082475
C21 H31 1.093479
C21 H32 1.090453
C21 H30 1.093319
C22 H33 1.087152
C22 H35 1.092057
C22 H34 1.090609

Total SCF energy

Value Units
Total Energy -1781.63793817 Eh
Nuclear Repulsion 2205.24215760 Eh
Electronic Energy -3986.88009577 Eh
One Electron Energy -6854.84697727 Eh
Two Electron Energy 2867.96688150 Eh
Potential Energy -3558.12022626 Eh
Kinetic Energy 1776.48228809 Eh
Virial Ratio 2.00290217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 6.39889 -6.19413 0.20476
y 10.83238 -10.56467 0.26771
z -2.45970 1.06803 -1.39167
μ [Debye] 3.63960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1781.63793817 Eh
Dispersion correction -0.02031664 Eh
Final Single Point Energy -1781.6582548 Eh
Nuclear Repulsion 2205.2421576 Eh

Report data Creative Commons License
This HTML file Creative Commons License