GENERAL INFO

Title: thiophanate-methyl_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467382
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 1.689101
S2 C18 1.660539
O3 C19 1.357400
O3 C21 1.418325
O4 C20 1.318977
O4 C22 1.431196
O5 C19 1.225005
O6 C20 1.213120
N7 C17 1.373707
N7 H25 1.010566
N7 C11 1.405835
N8 H26 1.017582
N8 C12 1.402069
N8 C18 1.335324
N9 C17 1.324630
N9 C19 1.333990
N10 C20 1.371341
N10 H29 1.011578
N10 C18 1.383086
C11 C13 1.388229
C11 C12 1.402974
C12 C14 1.388817
C13 C15 1.386982
C13 H23 1.082748
C14 C16 1.387763
C14 H24 1.079211
C15 C16 1.386257
C15 H27 1.081781
C16 H28 1.081823
C21 H32 1.091224
C21 H31 1.088146
C21 H30 1.091889
C22 H33 1.088910
C22 H34 1.085668
C22 H35 1.089330

Solvation input

CPCM Dielectric -0.12946418Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1781.73008032 Eh
Nuclear Repulsion 2168.04478639 Eh
Electronic Energy -3949.77486671 Eh
One Electron Energy -6783.48284736 Eh
Two Electron Energy 2833.70798065 Eh
Potential Energy -3558.16903646 Eh
Kinetic Energy 1776.43895613 Eh
Virial Ratio 2.00297850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 7.69342 -8.04119 -0.34777
y 6.13972 -6.91693 -0.77721
z -4.62049 1.41111 -3.20939
μ [Debye] 8.43983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1781.73008032 Eh
Dispersion correction -0.01895472 Eh
Final Single Point Energy -1781.74903505 Eh
CPCM Dielectric -0.12946418 Eh
Nuclear Repulsion 2168.04478639 Eh

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