Disulfoton_CONF1237_water

Title:	Disulfoton_CONF1237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384532
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF1237_water
S	-0.049028	-1.262729	-0.813382
S	-3.817193	0.249951	0.985869
S	1.093286	0.933056	1.575331
P	1.345944	0.124406	-0.159312
O	2.692726	-0.716798	-0.372855
O	1.405348	1.147191	-1.387788
C	-1.619988	-0.344554	-0.572711
C	-2.236810	-0.611043	0.785089
C	3.262372	-1.577406	0.635180
C	1.962762	2.473722	-1.257497
C	-4.906870	-0.786796	-0.034428
C	4.763930	-1.484200	0.555239
C	3.460190	2.463996	-1.075639
C	-6.335115	-0.289682	0.082785
H	-2.262980	-0.694928	-1.380031
H	-1.446440	0.718646	-0.735925
H	-1.581622	-0.245752	1.576373
H	-2.385442	-1.679988	0.947248
H	2.908725	-1.278282	1.623818
H	2.918227	-2.595208	0.445872
H	1.687172	2.975891	-2.183107
H	1.468794	2.990604	-0.433091
H	-4.581768	-0.757399	-1.074790
H	-4.830695	-1.819352	0.310257
H	5.111403	-0.473136	0.768255
H	5.202795	-2.153017	1.295735
H	5.135713	-1.782910	-0.424800
H	3.959031	1.915029	-1.874077
H	3.821914	3.492147	-1.100544
H	3.755833	2.035841	-0.117701
H	-6.995704	-0.914214	-0.518620
H	-6.688678	-0.326953	1.113136
H	-6.434961	0.735710	-0.273635

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	P4	2.073137
S1	C7	1.835452
S2	C11	1.817484
S2	C8	1.810865
S3	P4	1.930476
P4	O6	1.599616
P4	O5	1.602201
O5	C9	1.442663
O6	C10	1.444774
C7	H16	1.089565
C7	H15	1.089939
C7	C8	1.514961
C8	H18	1.091343
C8	H17	1.090339
C9	H19	1.091763
C9	C12	1.506570
C9	H20	1.090960
C10	H21	1.088521
C10	C13	1.508462
C10	H22	1.091245
C11	H24	1.091230
C11	H23	1.090371
C11	C14	1.516821
C12	H27	1.089921
C12	H25	1.090121
C12	H26	1.090070
C13	H29	1.090211
C13	H30	1.090122
C13	H28	1.089821
C14	H33	1.090153
C14	H32	1.089963
C14	H31	1.090003

Solvation input


CPCM Dielectric	-0.02023992Eh
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	-2002.87265551	Eh
Nuclear Repulsion	1489.56824519	Eh
Electronic Energy	-3492.44090071	Eh
One Electron Energy	-5722.72895525	Eh
Two Electron Energy	2230.28805454	Eh
Potential Energy	-4000.72742786	Eh
Kinetic Energy	1997.85477234	Eh
Virial Ratio	2.00251164
Dispersion correction	-0.013854643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05734	2.33390	0.27656
y	-0.36548	-0.33481	-0.70029
z	-2.47668	1.45421	-1.02246
μ [Debye]			3.22751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87265551	Eh
Final Single Point Energy	-2002.88651016
CPCM Dielectric	-0.02023992	Eh
Nuclear Repulsion	1489.56824519	Eh
Dispersion correction	-0.013854643	Eh

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