GENERAL INFO

Title: dimethenamid_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/265497
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H18ClNO2S
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C16 1.792383
S2 C11 1.718552
S2 C13 1.716282
O3 C17 1.409053
O3 C8 1.407802
O4 C12 1.223220
N5 C6 1.473917
N5 C7 1.418961
N5 C12 1.352696
C6 C8 1.526365
C6 C9 1.518015
C6 H18 1.091228
C7 C10 1.437299
C7 C11 1.367168
C8 H19 1.098453
C8 H20 1.098230
C9 H21 1.090562
C9 H22 1.088975
C9 H23 1.088735
C10 C14 1.493852
C10 C13 1.357803
C11 C15 1.489310
C12 C16 1.516343
C13 H24 1.079849
C14 H27 1.091242
C14 H25 1.090962
C14 H26 1.089047
C15 H30 1.090831
C15 H29 1.089724
C15 H28 1.087175
C16 H31 1.087190
C16 H32 1.085536
C17 H35 1.095998
C17 H33 1.095899
C17 H34 1.089465

Solvation input

CPCM Dielectric -0.03207548Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1531.80523324 Eh
Nuclear Repulsion 1587.10418085 Eh
Electronic Energy -3118.90941408 Eh
One Electron Energy -5256.63776651 Eh
Two Electron Energy 2137.72835242 Eh
Potential Energy -3059.20864506 Eh
Kinetic Energy 1527.40341182 Eh
Virial Ratio 2.00288190
Dispersion correction -0.020776370 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.43019 11.13565 1.70546
y -18.42569 17.29669 -1.12899
z -2.67951 2.12338 -0.55613
μ [Debye] 5.38747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1531.80523324 Eh
CPCM Dielectric -0.03207548 Eh
Nuclear Repulsion 1587.10418085 Eh
Dispersion correction -0.020776370 Eh

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