Demeton-S-methyl_CONF28_water

Title:	Demeton-S-methyl_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385284
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_CONF28_water
S	0.934500	1.515364	0.072946
S	-3.424313	0.703930	0.156460
P	1.437928	-0.484750	-0.243680
O	2.036528	-0.999235	1.144351
O	2.728593	-0.500069	-1.168524
O	0.335766	-1.286571	-0.822469
C	-0.836765	1.484064	-0.404334
C	-1.714586	0.946268	0.709005
C	-3.269657	-0.888378	-0.711884
C	-3.096551	-2.078210	0.212590
C	1.196110	-1.107429	2.298940
C	3.922206	0.227622	-0.854238
H	-0.937762	0.922432	-1.329930
H	-1.081889	2.523068	-0.622691
H	-1.744298	1.650555	1.540718
H	-1.337585	0.004433	1.106920
H	-4.187074	-0.987983	-1.293647
H	-2.451828	-0.827166	-1.431649
H	-3.025079	-2.997881	-0.371078
H	-2.188963	-2.005600	0.812846
H	-3.942918	-2.175833	0.892034
H	0.790454	-0.134915	2.581860
H	1.818850	-1.480203	3.107691
H	0.377828	-1.806653	2.126509
H	4.385659	-0.146263	0.057607
H	3.720686	1.295287	-0.751855
H	4.604929	0.082197	-1.686737

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	1.834709
S1	P3	2.086659
S2	C8	1.813064
S2	C9	1.820270
P3	O4	1.596761
P3	O6	1.480768
P3	O5	1.587888
O4	C11	1.432161
O5	C12	1.432837
C7	C8	1.516350
C7	H14	1.089631
C7	H13	1.087363
C8	H16	1.089734
C8	H15	1.090252
C9	H18	1.091170
C9	C10	1.516680
C9	H17	1.090882
C10	H20	1.090548
C10	H21	1.089730
C10	H19	1.091591
C11	H24	1.090061
C11	H23	1.086666
C11	H22	1.091047
C12	H25	1.089055
C12	H27	1.086422
C12	H26	1.091330

Solvation input


CPCM Dielectric	-0.02847211Eh
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	-1601.28158639	Eh
Nuclear Repulsion	1161.48704416	Eh
Electronic Energy	-2762.76863055	Eh
One Electron Energy	-4516.11134371	Eh
Two Electron Energy	1753.34271316	Eh
Potential Energy	-3198.28863378	Eh
Kinetic Energy	1597.00704739	Eh
Virial Ratio	2.00267659
Dispersion correction	-0.011967986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75474	6.93406	1.17932
y	-4.71880	5.45315	0.73435
z	4.29815	-3.08134	1.21681
μ [Debye]			4.69420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28158639	Eh
Final Single Point Energy	-1601.29355438
CPCM Dielectric	-0.02847211	Eh
Nuclear Repulsion	1161.48704416	Eh
Dispersion correction	-0.011967986	Eh

Report data

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