Demeton-S-methyl_CONF289_water

Title:	Demeton-S-methyl_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385283
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_CONF289_water
S	-0.039428	-1.400659	0.104190
S	-2.158670	0.880470	-1.344335
P	1.839991	-0.567215	0.240589
O	2.011087	-0.240071	1.787986
O	1.812406	0.903877	-0.387720
O	2.829736	-1.486787	-0.369564
C	-1.117037	-0.247595	1.025884
C	-1.474486	1.044938	0.320792
C	-3.588504	-0.202119	-1.061007
C	-4.624668	0.368390	-0.114430
C	3.233012	0.336893	2.280342
C	1.670007	1.074616	-1.802126
H	-0.664347	-0.029470	1.992807
H	-2.008963	-0.840295	1.230761
H	-0.599933	1.686810	0.215011
H	-2.174422	1.584429	0.962008
H	-4.018249	-0.351778	-2.052593
H	-3.246813	-1.182233	-0.724826
H	-4.995896	1.330348	-0.465638
H	-5.473082	-0.313284	-0.037512
H	-4.227188	0.505342	0.891636
H	3.204311	0.249072	3.362547
H	3.303433	1.388504	2.005907
H	4.103861	-0.198945	1.903859
H	2.458112	0.554460	-2.345913
H	1.744769	2.139687	-2.001668
H	0.697881	0.716505	-2.142885

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	P3	2.060449
S1	C7	1.827654
S2	C8	1.807707
S2	C9	1.815681
P3	O4	1.590828
P3	O6	1.482395
P3	O5	1.599889
O4	C11	1.438194
O5	C12	1.431773
C7	H13	1.089700
C7	H14	1.090321
C7	C8	1.515113
C8	H15	1.089969
C8	H16	1.091842
C9	H18	1.091052
C9	H17	1.091019
C9	C10	1.514967
C10	H19	1.089275
C10	H21	1.090374
C10	H20	1.091056
C11	H23	1.089109
C11	H24	1.089605
C11	H22	1.086142
C12	H26	1.086178
C12	H27	1.090591
C12	H25	1.089668

Solvation input


CPCM Dielectric	-0.03281918Eh
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	-1601.28094640	Eh
Nuclear Repulsion	1166.11927782	Eh
Electronic Energy	-2767.40022422	Eh
One Electron Energy	-4525.29089864	Eh
Two Electron Energy	1757.89067442	Eh
Potential Energy	-3198.30390227	Eh
Kinetic Energy	1597.02295588	Eh
Virial Ratio	2.00266620
Dispersion correction	-0.011711627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.21986	11.65940	-1.56046
y	7.96384	-6.26859	1.69524
z	2.75430	-1.43025	1.32405
μ [Debye]			6.75467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.2809464	Eh
Final Single Point Energy	-1601.29265802
CPCM Dielectric	-0.03281918	Eh
Nuclear Repulsion	1166.11927782	Eh
Dispersion correction	-0.011711627	Eh

Report data

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