Demeton-S-methyl_CONF310_gas

Title:	Demeton-S-methyl_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385404
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_CONF310_gas
S	0.023199	1.139882	0.381133
S	-2.316892	-0.833971	-1.151695
P	1.668585	-0.094460	0.660679
O	2.738460	0.906421	1.292317
O	2.293984	-0.287873	-0.803363
O	1.372779	-1.334666	1.405024
C	-1.254126	0.183902	1.263704
C	-1.758507	-1.059340	0.549425
C	-3.694857	0.321723	-0.917244
C	-4.414754	0.521873	-2.239545
C	4.050065	0.433547	1.591611
C	1.623488	-1.118679	-1.743385
H	-2.060295	0.902595	1.416986
H	-0.878850	-0.090920	2.248666
H	-2.570725	-1.489732	1.142644
H	-0.968038	-1.808444	0.512079
H	-4.377912	-0.084232	-0.167476
H	-3.322112	1.279326	-0.549234
H	-4.816081	-0.416968	-2.618795
H	-5.244416	1.217602	-2.115808
H	-3.745808	0.933661	-2.995122
H	4.023284	-0.524033	2.114146
H	4.513713	1.173944	2.238911
H	4.645602	0.331618	0.683668
H	0.604694	-0.766200	-1.926992
H	1.588377	-2.155534	-1.405482
H	2.186916	-1.064898	-2.671783

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	2.075823
S1	C7	1.823291
S2	C8	1.804548
S2	C9	1.813666
P3	O5	1.603730
P3	O4	1.595419
P3	O6	1.476368
O4	C11	1.426006
O5	C12	1.422478
C7	H14	1.089270
C7	H13	1.090836
C7	C8	1.519949
C8	H16	1.089676
C8	H15	1.094004
C9	H18	1.091501
C9	C10	1.518813
C9	H17	1.092481
C10	H21	1.089933
C10	H20	1.089811
C10	H19	1.089182
C11	H23	1.087269
C11	H24	1.090603
C11	H22	1.091201
C12	H26	1.091091
C12	H27	1.087321
C12	H25	1.093569

Total SCF energy

	Value	Units
Total Energy	-1601.26863244	Eh
Nuclear Repulsion	1156.56627487	Eh
Electronic Energy	-2757.83490731	Eh
One Electron Energy	-4506.14208780	Eh
Two Electron Energy	1748.30718049	Eh
Potential Energy	-3198.32984841	Eh
Kinetic Energy	1597.06121597	Eh
Virial Ratio	2.00263447
Dispersion correction	-0.010779719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37436	11.12098	-0.25339
y	-1.43725	1.74261	0.30536
z	-4.60768	4.52748	-0.08020
μ [Debye]			1.02897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26863244	Eh
Final Single Point Energy	-1601.27941216
Nuclear Repulsion	1156.56627487	Eh
Dispersion correction	-0.010779719	Eh

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