Disulfoton_CONF1002_water

Title:	Disulfoton_CONF1002_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384552
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_CONF1002_water
S	-0.056089	-0.030320	-1.396412
S	-3.456867	-0.768178	1.377717
S	0.726678	1.972392	1.243036
P	1.311137	0.565199	0.068321
O	1.758923	-0.728409	0.887336
O	2.606437	0.848888	-0.832106
C	-1.643993	0.137834	-0.504682
C	-1.841939	-0.914782	0.567797
C	2.239546	-1.943635	0.268141
C	2.700570	2.016918	-1.674439
C	-4.554695	-1.479992	0.112745
C	3.738475	-2.059456	0.391002
C	4.157257	2.321814	-1.907687
C	-5.951889	-1.628853	0.687141
H	-2.395539	0.049736	-1.290212
H	-1.702464	1.144876	-0.093148
H	-1.104328	-0.798711	1.362930
H	-1.728670	-1.920626	0.160263
H	1.741952	-2.755981	0.796267
H	1.925424	-1.996042	-0.776481
H	2.186161	1.813350	-2.615087
H	2.202591	2.859853	-1.190472
H	-4.574557	-0.839280	-0.769239
H	-4.158718	-2.451631	-0.186366
H	4.046770	-3.035124	0.014713
H	4.257419	-1.298857	-0.190838
H	4.061654	-1.987208	1.429374
H	4.670455	2.555595	-0.974980
H	4.670463	1.491708	-2.393103
H	4.236692	3.190965	-2.560505
H	-6.366328	-0.668722	0.995400
H	-6.619900	-2.049183	-0.064993
H	-5.960694	-2.294887	1.550097

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	2.090309
S1	C7	1.828906
S2	C8	1.812583
S2	C11	1.819906
S3	P4	1.923991
P4	O6	1.602826
P4	O5	1.595218
O5	C9	1.446090
O6	C10	1.443149
C7	H16	1.089455
C7	H15	1.090706
C7	C8	1.515716
C8	H17	1.090770
C8	H18	1.091163
C9	C12	1.508409
C9	H20	1.092087
C9	H19	1.089230
C10	C13	1.506421
C10	H22	1.092129
C10	H21	1.091272
C11	H24	1.091030
C11	H23	1.090322
C11	C14	1.517973
C12	H27	1.089899
C12	H25	1.090214
C12	H26	1.089198
C13	H28	1.089939
C13	H30	1.089910
C13	H29	1.089993
C14	H33	1.090125
C14	H32	1.090239
C14	H31	1.090245

Solvation input


CPCM Dielectric	-0.02282185Eh
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	-2002.87444479	Eh
Nuclear Repulsion	1496.06094221	Eh
Electronic Energy	-3498.93538700	Eh
One Electron Energy	-5735.45091956	Eh
Two Electron Energy	2236.51553256	Eh
Potential Energy	-4000.70778941	Eh
Kinetic Energy	1997.83334462	Eh
Virial Ratio	2.00252328
Dispersion correction	-0.013972247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00690	2.20184	0.19494
y	-9.30157	7.75952	-1.54205
z	-7.12738	4.74346	-2.38392
μ [Debye]			7.23364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87444479	Eh
Final Single Point Energy	-2002.88841704
CPCM Dielectric	-0.02282185	Eh
Nuclear Repulsion	1496.06094221	Eh
Dispersion correction	-0.013972247	Eh

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