Demeton-S-methyl_CONF104_water

Title:	Demeton-S-methyl_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385308
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_CONF104_water
S	0.855821	1.657356	0.192992
S	-3.458480	0.610903	0.171919
P	1.585651	-0.229137	-0.271045
O	2.076845	-0.893859	1.098783
O	2.980072	0.157494	-0.931657
O	0.663157	-1.072647	-1.071996
C	-0.898097	1.496848	-0.321697
C	-1.753930	0.844440	0.744905
C	-3.271809	-0.944472	-0.753724
C	-3.164130	-2.168343	0.134011
C	1.119451	-1.413703	2.026730
C	3.865319	-0.870703	-1.410283
H	-0.936419	0.968570	-1.271838
H	-1.223165	2.521381	-0.501726
H	-1.796035	1.472650	1.634942
H	-1.352221	-0.121071	1.052644
H	-4.152101	-1.011359	-1.394383
H	-2.407916	-0.863166	-1.415757
H	-3.051659	-3.066350	-0.476016
H	-2.299008	-2.116748	0.796339
H	-4.054350	-2.289342	0.750367
H	0.440295	-2.120667	1.549898
H	0.543048	-0.606020	2.480754
H	1.678657	-1.928904	2.803152
H	3.337730	-1.585789	-2.040797
H	4.338333	-1.393750	-0.580372
H	4.627947	-0.372922	-2.002549

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	1.834910
S1	P3	2.075292
S2	C8	1.813379
S2	C9	1.819575
P3	O4	1.599861
P3	O5	1.590692
P3	O6	1.484597
O4	C11	1.431058
O5	C12	1.438727
C7	C8	1.515165
C7	H14	1.089838
C7	H13	1.087802
C8	H16	1.090085
C8	H15	1.090223
C9	H18	1.091425
C9	C10	1.515760
C9	H17	1.090794
C10	H20	1.090769
C10	H21	1.089508
C10	H19	1.091421
C11	H22	1.090147
C11	H24	1.086727
C11	H23	1.091206
C12	H27	1.086355
C12	H25	1.089608
C12	H26	1.089070

Solvation input


CPCM Dielectric	-0.02703542Eh
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	-1601.28133825	Eh
Nuclear Repulsion	1150.92204520	Eh
Electronic Energy	-2752.20338345	Eh
One Electron Energy	-4494.96734013	Eh
Two Electron Energy	1742.76395667	Eh
Potential Energy	-3198.28892829	Eh
Kinetic Energy	1597.00759003	Eh
Virial Ratio	2.00267610
Dispersion correction	-0.011635055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26225	7.93169	0.66945
y	-10.90501	10.23984	-0.66517
z	1.78792	-1.06487	0.72305
μ [Debye]			3.02186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28133825	Eh
Final Single Point Energy	-1601.29297331
CPCM Dielectric	-0.02703542	Eh
Nuclear Repulsion	1150.9220452	Eh
Dispersion correction	-0.011635055	Eh

Report data

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