Disulfoton_CONF58_water

Title:	Disulfoton_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384443
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_CONF58_water
S	0.602370	-0.715035	-1.370643
S	-3.536190	-1.461834	0.026283
S	-0.014647	1.631258	1.054762
P	1.291044	0.553044	0.135584
O	2.091240	-0.363108	1.168853
O	2.462776	1.321931	-0.644003
C	-0.833119	-1.479764	-0.515298
C	-2.123150	-0.771952	-0.877022
C	3.061915	-1.358987	0.769147
C	2.280623	2.623276	-1.242313
C	-3.367194	-0.594241	1.615622
C	2.534759	-2.741058	1.057486
C	1.450701	2.579078	-2.500809
C	-3.842185	0.843813	1.572967
H	-0.649846	-1.476035	0.558852
H	-0.851675	-2.519278	-0.839078
H	-2.338250	-0.895068	-1.938979
H	-2.051361	0.298116	-0.681136
H	3.321990	-1.254200	-0.285911
H	3.960137	-1.150484	1.349874
H	1.840970	3.297371	-0.505291
H	3.290191	2.970116	-1.455134
H	-3.955799	-1.172772	2.329008
H	-2.328414	-0.654664	1.944552
H	1.666444	-2.979559	0.442024
H	3.312235	-3.472394	0.833965
H	2.261107	-2.855452	2.106826
H	1.445386	3.572605	-2.950120
H	1.863871	1.884204	-3.231898
H	0.415555	2.301797	-2.301707
H	-3.270985	1.436650	0.858153
H	-4.895516	0.904826	1.300195
H	-3.720347	1.309804	2.552883

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	2.085909
S1	C7	1.837676
S2	C11	1.818592
S2	C8	1.813444
S3	P4	1.926723
P4	O6	1.603714
P4	O5	1.596024
O5	C9	1.446980
O6	C10	1.443833
C7	H16	1.088929
C7	C8	1.515263
C7	H15	1.089679
C8	H17	1.090494
C8	H18	1.090216
C9	C12	1.507035
C9	H19	1.091681
C9	H20	1.089734
C10	H22	1.088494
C10	H21	1.091284
C10	C13	1.508157
C11	C14	1.515069
C11	H24	1.091288
C11	H23	1.090905
C12	H27	1.090452
C12	H26	1.090542
C12	H25	1.090709
C13	H29	1.089977
C13	H28	1.090415
C13	H30	1.089979
C14	H33	1.091892
C14	H32	1.089786
C14	H31	1.090268

Solvation input


CPCM Dielectric	-0.01941253Eh
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	-2002.87213318	Eh
Nuclear Repulsion	1549.39942293	Eh
Electronic Energy	-3552.27155611	Eh
One Electron Energy	-5842.08737043	Eh
Two Electron Energy	2289.81581432	Eh
Potential Energy	-4000.71692805	Eh
Kinetic Energy	1997.84479487	Eh
Virial Ratio	2.00251638
Dispersion correction	-0.016249486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10836	3.48080	1.37243
y	-1.11876	0.62300	-0.49576
z	-0.14359	-0.64306	-0.78665
μ [Debye]			4.21369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87213318	Eh
Final Single Point Energy	-2002.88838266
CPCM Dielectric	-0.01941253	Eh
Nuclear Repulsion	1549.39942293	Eh
Dispersion correction	-0.016249486	Eh

Report data

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