Demeton-S-methyl_CONF22_gas

Title:	Demeton-S-methyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385414
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_CONF22_gas
S	0.911017	1.462301	0.339817
S	-3.442159	0.817589	-0.204117
P	1.429725	-0.531976	-0.010593
O	2.467504	-0.811257	1.176901
O	2.390049	-0.564918	-1.277994
O	0.272614	-1.430453	-0.145584
C	-0.768868	1.456107	-0.398728
C	-1.816913	0.967593	0.582317
C	-3.251602	-0.786091	-1.042525
C	-3.309483	-1.979578	-0.108527
C	1.983491	-1.035960	2.495491
C	3.554818	0.237688	-1.396646
H	-0.754396	0.855958	-1.306124
H	-0.962051	2.486473	-0.694714
H	-1.926991	1.674816	1.405082
H	-1.529087	0.009962	1.012088
H	-4.068202	-0.820391	-1.765198
H	-2.323305	-0.792454	-1.614803
H	-2.484931	-1.970059	0.602205
H	-4.246118	-2.000693	0.446616
H	-3.225809	-2.906698	-0.677573
H	2.853648	-1.151283	3.136928
H	1.379765	-1.942120	2.543495
H	1.390629	-0.190674	2.851536
H	3.332610	1.292393	-1.220583
H	3.915174	0.121363	-2.415909
H	4.332406	-0.087255	-0.705146

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	2.090212
S1	C7	1.835075
S2	C9	1.819623
S2	C8	1.811741
P3	O5	1.590476
P3	O6	1.471186
P3	O4	1.601601
O4	C11	1.422477
O5	C12	1.419486
C7	H13	1.088005
C7	C8	1.516408
C7	H14	1.089303
C8	H16	1.088395
C8	H15	1.090515
C9	C10	1.516613
C9	H17	1.090994
C9	H18	1.090540
C10	H19	1.088631
C10	H20	1.088997
C10	H21	1.091039
C11	H22	1.087159
C11	H23	1.089915
C11	H24	1.092136
C12	H27	1.090139
C12	H26	1.087329
C12	H25	1.092143

Total SCF energy

	Value	Units
Total Energy	-1601.27168342	Eh
Nuclear Repulsion	1154.67337771	Eh
Electronic Energy	-2755.94506114	Eh
One Electron Energy	-4502.14367844	Eh
Two Electron Energy	1746.19861730	Eh
Potential Energy	-3198.33423245	Eh
Kinetic Energy	1597.06254902	Eh
Virial Ratio	2.00263555
Dispersion correction	-0.011228819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03629	6.18946	1.15316
y	-4.29197	4.64566	0.35369
z	1.31436	-0.96156	0.35279
μ [Debye]			3.19433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27168342	Eh
Final Single Point Energy	-1601.28291224
Nuclear Repulsion	1154.67337771	Eh
Dispersion correction	-0.011228819	Eh

Report data

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