Demeton-S-methyl_CONF48_gas

Title:	Demeton-S-methyl_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385398
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_CONF48_gas
S	0.649794	1.466603	0.505696
S	-2.090575	0.646714	-1.280542
P	1.383227	-0.465072	0.799436
O	2.959458	-0.211396	0.665299
O	1.082114	-1.304686	-0.520525
O	0.885472	-1.118430	2.018326
C	-1.024821	1.257099	1.198302
C	-1.908957	0.253408	0.480658
C	-2.586729	-0.980468	-1.908326
C	-3.964021	-1.431550	-1.459187
C	3.670936	0.369749	1.752521
C	1.350762	-0.809249	-1.827570
H	-1.460494	2.256449	1.161023
H	-0.932925	0.973073	2.245806
H	-2.884221	0.259844	0.972319
H	-1.501202	-0.752785	0.587710
H	-2.552581	-0.885275	-2.994987
H	-1.820907	-1.707563	-1.628910
H	-4.216570	-2.394299	-1.906772
H	-4.013942	-1.553696	-0.377363
H	-4.725955	-0.710162	-1.751115
H	3.305379	1.374361	1.974832
H	4.713980	0.431896	1.452148
H	3.590925	-0.244229	2.649696
H	0.778706	0.098564	-2.024323
H	1.037537	-1.583421	-2.524226
H	2.414666	-0.616357	-1.970582

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	2.087002
S1	C7	1.824262
S2	C8	1.813698
S2	C9	1.813285
P3	O5	1.593084
P3	O6	1.469806
P3	O4	1.602139
O4	C11	1.423370
O5	C12	1.423375
C7	H14	1.089211
C7	H13	1.090826
C7	C8	1.517928
C8	H16	1.090939
C8	H15	1.092205
C9	H18	1.092348
C9	H17	1.091357
C9	C10	1.517279
C10	H20	1.089842
C10	H19	1.091329
C10	H21	1.089112
C11	H24	1.090089
C11	H23	1.087211
C11	H22	1.091925
C12	H27	1.090666
C12	H26	1.087558
C12	H25	1.090910

Total SCF energy

	Value	Units
Total Energy	-1601.26843648	Eh
Nuclear Repulsion	1181.24453051	Eh
Electronic Energy	-2782.51296699	Eh
One Electron Energy	-4555.35508818	Eh
Two Electron Energy	1772.84212119	Eh
Potential Energy	-3198.33804780	Eh
Kinetic Energy	1597.06961132	Eh
Virial Ratio	2.00262908
Dispersion correction	-0.011718952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.65213	9.72691	0.07479
y	-3.85389	4.16148	0.30759
z	-5.06367	4.52824	-0.53543
μ [Debye]			1.58101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26843648	Eh
Final Single Point Energy	-1601.28015543
Nuclear Repulsion	1181.24453051	Eh
Dispersion correction	-0.011718952	Eh

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