Disulfoton_CONF833_water

Title:	Disulfoton_CONF833_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384410
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_CONF833_water
S	-0.078508	-1.338221	-0.712480
S	-3.849501	0.691865	0.486323
S	1.036819	1.073129	1.481571
P	1.318839	0.093527	-0.158377
O	2.663121	-0.773748	-0.235680
O	1.416458	0.981927	-1.484347
C	-1.626455	-0.351691	-0.756834
C	-2.306223	-0.256957	0.593914
C	3.193403	-1.516339	0.881002
C	1.947643	2.324949	-1.471643
C	-5.005058	-0.584908	-0.099485
C	4.696114	-1.407372	0.864622
C	3.438376	2.359625	-1.239935
C	-5.434842	-1.552397	0.985549
H	-2.254529	-0.870626	-1.480966
H	-1.406400	0.632585	-1.167322
H	-1.668559	0.266344	1.305701
H	-2.509765	-1.246017	1.005761
H	2.788379	-1.124456	1.815583
H	2.870331	-2.553204	0.780685
H	1.696433	2.726886	-2.451161
H	1.418281	2.913159	-0.720202
H	-5.865844	-0.038699	-0.487908
H	-4.560439	-1.108478	-0.947092
H	5.119242	-1.797908	-0.060921
H	5.020298	-0.374009	0.990017
H	5.104526	-1.990313	1.690077
H	3.704939	2.031050	-0.235063
H	3.972462	1.744261	-1.963652
H	3.787021	3.386444	-1.351941
H	-5.933054	-1.030751	1.802353
H	-6.132454	-2.288509	0.582029
H	-4.587824	-2.099148	1.400870

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	2.075936
S1	C7	1.836123
S2	C11	1.818965
S2	C8	1.814813
S3	P4	1.930954
P4	O6	1.599056
P4	O5	1.601635
O5	C9	1.442088
O6	C10	1.444308
C7	H16	1.088909
C7	C8	1.515117
C7	H15	1.090017
C8	H17	1.089541
C8	H18	1.090544
C9	H19	1.091356
C9	C12	1.506746
C9	H20	1.090655
C10	H21	1.088171
C10	C13	1.509031
C10	H22	1.091274
C11	H23	1.090949
C11	C14	1.515931
C11	H24	1.090985
C12	H25	1.090039
C12	H26	1.090256
C12	H27	1.089953
C13	H30	1.090163
C13	H28	1.090314
C13	H29	1.089811
C14	H33	1.090352
C14	H31	1.089724
C14	H32	1.091491

Solvation input


CPCM Dielectric	-0.02036942Eh
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	-2002.87217248	Eh
Nuclear Repulsion	1497.66095745	Eh
Electronic Energy	-3500.53312993	Eh
One Electron Energy	-5738.89140310	Eh
Two Electron Energy	2238.35827318	Eh
Potential Energy	-4000.72607684	Eh
Kinetic Energy	1997.85390436	Eh
Virial Ratio	2.00251183
Dispersion correction	-0.014213235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55643	0.80913	0.25270
y	-3.06169	2.21411	-0.84758
z	0.22199	-1.00601	-0.78401
μ [Debye]			3.00419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87217248	Eh
Final Single Point Energy	-2002.88638572
CPCM Dielectric	-0.02036942	Eh
Nuclear Repulsion	1497.66095745	Eh
Dispersion correction	-0.014213235	Eh

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