GENERAL INFO

Title: thiophanate-methyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467381
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 1.700092
S2 C18 1.663653
O3 C21 1.415164
O3 C19 1.354283
O4 C20 1.319226
O4 C22 1.427865
O5 C19 1.221465
O6 C20 1.211042
N7 C17 1.371841
N7 C11 1.393685
N7 H25 1.008138
N8 C12 1.411210
N8 H26 1.013720
N8 C18 1.326562
N9 C19 1.338972
N9 C17 1.316328
N10 C20 1.371454
N10 H29 1.011302
N10 C18 1.381395
C11 C13 1.395507
C11 C12 1.400597
C12 C14 1.387794
C13 H23 1.083337
C13 C15 1.384631
C14 H24 1.082865
C14 C16 1.385641
C15 C16 1.387241
C15 H27 1.082337
C16 H28 1.081881
C21 H32 1.091655
C21 H31 1.088750
C21 H30 1.092169
C22 H34 1.089763
C22 H35 1.086316
C22 H33 1.089749

Solvation input

CPCM Dielectric -0.11103260Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1781.72772848 Eh
Nuclear Repulsion 2207.34919948 Eh
Electronic Energy -3989.07692796 Eh
One Electron Energy -6861.19155664 Eh
Two Electron Energy 2872.11462868 Eh
Potential Energy -3558.17271320 Eh
Kinetic Energy 1776.44498472 Eh
Virial Ratio 2.00297377

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 6.48935 -6.83880 -0.34945
y 4.81178 -5.55947 -0.74768
z -11.15641 6.78851 -4.36790
μ [Debye] 11.29877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1781.72772848 Eh
Dispersion correction -0.02083271 Eh
Final Single Point Energy -1781.74856119 Eh
CPCM Dielectric -0.1110326 Eh
Nuclear Repulsion 2207.34919948 Eh

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