Demeton-S-methyl_CONF132_water

Title:	Demeton-S-methyl_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385304
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_CONF132_water
S	0.323944	1.476833	0.221075
S	-3.040277	0.670418	-0.470115
P	1.391087	-0.293873	0.364688
O	2.901325	0.153390	0.097384
O	1.054221	-1.048136	-0.998415
O	1.149967	-1.071615	1.605037
C	-1.018160	1.150665	1.419741
C	-2.063772	0.153292	0.966247
C	-2.192990	-0.125018	-1.868452
C	-2.289166	-1.637079	-1.880964
C	3.637799	0.839246	1.117664
C	1.433797	-2.423471	-1.173952
H	-1.467535	2.130187	1.582899
H	-0.574921	0.838182	2.364480
H	-2.771775	0.029582	1.788585
H	-1.631619	-0.832482	0.791528
H	-2.686884	0.290981	-2.748523
H	-1.158637	0.210845	-1.902533
H	-1.773778	-2.035581	-2.756778
H	-1.828910	-2.087490	-1.001121
H	-3.327046	-1.966412	-1.922522
H	4.613912	1.066957	0.699682
H	3.762513	0.214500	2.000854
H	3.145972	1.770804	1.398876
H	1.059482	-2.724837	-2.147576
H	0.987355	-3.054744	-0.408115
H	2.516920	-2.536833	-1.157211

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	2.072394
S1	C7	1.828778
S2	C8	1.812213
S2	C9	1.818230
P3	O4	1.597596
P3	O5	1.593876
P3	O6	1.483741
O4	C11	1.433096
O5	C12	1.437511
C7	H14	1.089329
C7	C8	1.514501
C7	H13	1.089964
C8	H15	1.092159
C8	H16	1.090428
C9	C10	1.515168
C9	H17	1.091564
C9	H18	1.088049
C10	H19	1.091549
C10	H21	1.089671
C10	H20	1.090335
C11	H23	1.088984
C11	H24	1.090309
C11	H22	1.085982
C12	H27	1.089168
C12	H25	1.085761
C12	H26	1.088266

Solvation input


CPCM Dielectric	-0.02597425Eh
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	-1601.27994419	Eh
Nuclear Repulsion	1183.22230610	Eh
Electronic Energy	-2784.50225029	Eh
One Electron Energy	-4559.84815746	Eh
Two Electron Energy	1775.34590717	Eh
Potential Energy	-3198.30808224	Eh
Kinetic Energy	1597.02813804	Eh
Virial Ratio	2.00266232
Dispersion correction	-0.012404726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.53112	3.42345	0.89232
y	-7.69166	7.46326	-0.22840
z	-3.17584	2.91660	-0.25924
μ [Debye]			2.43219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27994419	Eh
Final Single Point Energy	-1601.29234892
CPCM Dielectric	-0.02597425	Eh
Nuclear Repulsion	1183.2223061	Eh
Dispersion correction	-0.012404726	Eh

Report data

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