Demeton-S-methyl_CONF17_water

Title:	Demeton-S-methyl_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385299
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Demeton-S-methyl_CONF17_water
S	0.892146	1.423051	0.007666
S	-3.489871	0.773158	0.234411
P	1.579255	-0.531854	-0.210831
O	2.356871	-0.835895	1.149939
O	2.773964	-0.493256	-1.256567
O	0.539803	-1.504297	-0.619434
C	-0.866427	1.261898	-0.486102
C	-1.731159	0.804353	0.669760
C	-3.574902	-0.629065	-0.920257
C	-3.215148	-1.966527	-0.306145
C	1.646090	-0.893116	2.393577
C	3.914602	0.359177	-1.103584
H	-0.935087	0.603826	-1.348780
H	-1.150667	2.262511	-0.809526
H	-1.650305	1.505357	1.501462
H	-1.418059	-0.171430	1.041758
H	-4.611687	-0.633233	-1.260360
H	-2.960955	-0.421736	-1.797479
H	-3.830568	-2.181178	0.567021
H	-3.372521	-2.763119	-1.035101
H	-2.169020	-2.007937	-0.005034
H	0.873584	-1.661367	2.371064
H	1.192889	0.070630	2.630282
H	2.374381	-1.141051	3.160889
H	4.521520	0.057083	-0.251346
H	3.618854	1.403409	-0.988519
H	4.501345	0.262168	-2.012718

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.833673
S1	P3	2.083630
S2	C8	1.812062
S2	C9	1.818438
P3	O5	1.588201
P3	O4	1.596503
P3	O6	1.480899
O4	C11	1.433569
O5	C12	1.432166
C7	C8	1.514307
C7	H14	1.089322
C7	H13	1.087192
C8	H16	1.090214
C8	H15	1.090721
C9	H18	1.090612
C9	C10	1.515045
C9	H17	1.091151
C10	H21	1.089388
C10	H19	1.089603
C10	H20	1.091193
C11	H22	1.089716
C11	H24	1.086576
C11	H23	1.090975
C12	H25	1.088999
C12	H27	1.086371
C12	H26	1.091388

Solvation input


CPCM Dielectric	-0.02822828Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1601.28172585	Eh
Nuclear Repulsion	1148.68870066	Eh
Electronic Energy	-2749.97042651	Eh
One Electron Energy	-4490.49481699	Eh
Two Electron Energy	1740.52439048	Eh
Potential Energy	-3198.29534561	Eh
Kinetic Energy	1597.01361976	Eh
Virial Ratio	2.00267255
Dispersion correction	-0.011304890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26320	7.32137	1.05817
y	-3.63283	4.60498	0.97215
z	2.14756	-1.34420	0.80336
μ [Debye]			4.18447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28172585	Eh
Final Single Point Energy	-1601.29303074
CPCM Dielectric	-0.02822828	Eh
Nuclear Repulsion	1148.68870066	Eh
Dispersion correction	-0.011304890	Eh

Report data

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