Demeton-S-methyl_CONF160_gas

Title:	Demeton-S-methyl_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385423
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_CONF160_gas
S	0.594416	1.658585	0.897574
S	-1.803781	0.452363	-1.416596
P	1.126766	-0.304728	0.455908
O	2.598873	-0.393223	1.091666
O	1.507338	-0.280357	-1.088062
O	0.168987	-1.326183	0.926421
C	-1.205159	1.494809	1.130699
C	-2.011024	1.710193	-0.138444
C	-2.740283	-0.926733	-0.696837
C	-2.867100	-2.033777	-1.729055
C	2.738939	-0.535410	2.497684
C	1.415644	-1.459835	-1.874913
H	-1.459647	2.268642	1.857780
H	-1.416428	0.532596	1.594413
H	-1.732236	2.657424	-0.602055
H	-3.071665	1.782075	0.118861
H	-2.221942	-1.295887	0.186889
H	-3.729487	-0.569203	-0.403277
H	-3.423934	-2.873591	-1.313756
H	-3.386680	-1.691413	-2.623470
H	-1.888517	-2.408960	-2.029544
H	3.805311	-0.539333	2.711295
H	2.298749	-1.468825	2.849822
H	2.276805	0.298763	3.030706
H	1.572209	-1.157952	-2.907563
H	0.433566	-1.923782	-1.786166
H	2.181928	-2.185727	-1.596785

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	1.821988
S1	P3	2.081601
S2	C8	1.805203
S2	C9	1.815763
P3	O4	1.605963
P3	O5	1.590369
P3	O6	1.477191
O4	C11	1.420113
O5	C12	1.420813
C7	H14	1.088815
C7	H13	1.091892
C7	C8	1.518727
C8	H16	1.093770
C8	H15	1.090827
C9	H18	1.092030
C9	H17	1.089001
C9	C10	1.518915
C10	H19	1.089874
C10	H21	1.090266
C10	H20	1.089566
C11	H22	1.087563
C11	H24	1.092486
C11	H23	1.090427
C12	H27	1.091543
C12	H25	1.087204
C12	H26	1.089771

Total SCF energy

	Value	Units
Total Energy	-1601.26883148	Eh
Nuclear Repulsion	1197.26109806	Eh
Electronic Energy	-2798.52992954	Eh
One Electron Energy	-4587.82426663	Eh
Two Electron Energy	1789.29433709	Eh
Potential Energy	-3198.34415137	Eh
Kinetic Energy	1597.07531989	Eh
Virial Ratio	2.00262574
Dispersion correction	-0.011742352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.98737	9.71284	-0.27453
y	-7.66746	7.64646	-0.02100
z	-1.33226	1.76276	0.43050
μ [Debye]			1.29891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26883148	Eh
Final Single Point Energy	-1601.28057383
Nuclear Repulsion	1197.26109806	Eh
Dispersion correction	-0.011742352	Eh

Report data

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