GENERAL INFO

Title: thiophanate-methyl_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467383
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 1.694870
S2 C18 1.664888
O3 C21 1.418627
O3 C19 1.356790
O4 C20 1.319741
O4 C22 1.430242
O5 C19 1.224964
O6 C20 1.210650
N7 C17 1.368158
N7 H25 1.011909
N7 C11 1.407369
N8 C18 1.331151
N8 C12 1.415739
N8 H26 1.017590
N9 C17 1.324899
N9 C19 1.333782
N10 C20 1.373443
N10 H29 1.011558
N10 C18 1.378519
C11 C13 1.386566
C11 C12 1.399697
C12 C14 1.383788
C13 H23 1.082190
C13 C15 1.389436
C14 C16 1.389549
C14 H24 1.082082
C15 C16 1.385284
C15 H27 1.081940
C16 H28 1.081620
C21 H32 1.088231
C21 H30 1.091980
C21 H31 1.091739
C22 H33 1.089330
C22 H34 1.085549
C22 H35 1.089281

Solvation input

CPCM Dielectric -0.12664026Eh

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 -1781.72998298 Eh
Nuclear Repulsion 2196.59003249 Eh
Electronic Energy -3978.32001547 Eh
One Electron Energy -6840.67798929 Eh
Two Electron Energy 2862.35797382 Eh
Potential Energy -3558.17585532 Eh
Kinetic Energy 1776.44587234 Eh
Virial Ratio 2.00297454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 7.51585 -7.79687 -0.28102
y 0.20700 -3.03168 -2.82468
z -2.17386 1.74433 -0.42953
μ [Debye] 7.29734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1781.72998298 Eh
Dispersion correction -0.02000656 Eh
Final Single Point Energy -1781.74998954 Eh
CPCM Dielectric -0.12664026 Eh
Nuclear Repulsion 2196.59003249 Eh

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