Disulfoton_CONF17_water

Title:	Disulfoton_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384516
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_CONF17_water
S	0.552158	-0.575743	-1.591389
S	-3.289144	-1.746905	0.313467
S	-0.193335	1.949391	0.573776
P	1.135136	0.693596	-0.031444
O	1.637810	-0.201891	1.191136
O	2.529678	1.256709	-0.580824
C	-1.234722	-0.753569	-1.237377
C	-1.514973	-1.645370	-0.044433
C	2.572845	-1.294500	1.041080
C	2.742318	1.884532	-1.861405
C	-3.555293	-0.179256	1.196965
C	1.907780	-2.596453	1.405896
C	1.948944	3.151047	-2.064261
C	-2.976888	-0.157517	2.597468
H	-1.650609	-1.183345	-2.148534
H	-1.650660	0.245967	-1.115406
H	-0.992488	-1.301826	0.848430
H	-1.175720	-2.662604	-0.241804
H	2.972552	-1.335890	0.025513
H	3.405361	-1.076602	1.709939
H	3.809981	2.096035	-1.881159
H	2.534308	1.164024	-2.654616
H	-3.157849	0.642096	0.598680
H	-4.638145	-0.049610	1.226895
H	1.120494	-2.858090	0.698895
H	2.651973	-3.393419	1.387675
H	1.480950	-2.562208	2.408820
H	2.114277	3.865121	-1.257997
H	2.279081	3.613551	-2.994775
H	0.879719	2.962972	-2.148328
H	-3.405829	-0.944569	3.216974
H	-1.893745	-0.278800	2.593028
H	-3.191404	0.800986	3.073876

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	1.830270
S1	P4	2.093923
S2	C8	1.812756
S2	C11	1.819046
S3	P4	1.925655
P4	O6	1.601144
P4	O5	1.596646
O5	C9	1.445891
O6	C10	1.441966
C7	C8	1.515574
C7	H15	1.089897
C7	H16	1.089474
C8	H17	1.090054
C8	H18	1.090327
C9	H19	1.092179
C9	C12	1.506812
C9	H20	1.089924
C10	H21	1.088590
C10	H22	1.091597
C10	C13	1.508195
C11	H24	1.090996
C11	C14	1.515399
C11	H23	1.091112
C12	H26	1.090555
C12	H27	1.090510
C12	H25	1.090011
C13	H30	1.088890
C13	H29	1.090301
C13	H28	1.089632
C14	H32	1.089921
C14	H33	1.091655
C14	H31	1.089600

Solvation input


CPCM Dielectric	-0.02056547Eh
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	-2002.87118968	Eh
Nuclear Repulsion	1562.33833564	Eh
Electronic Energy	-3565.20952532	Eh
One Electron Energy	-5867.93650643	Eh
Two Electron Energy	2302.72698111	Eh
Potential Energy	-4000.71722034	Eh
Kinetic Energy	1997.84603066	Eh
Virial Ratio	2.00251529
Dispersion correction	-0.016903258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03578	1.37571	1.41150
y	-3.01803	2.26501	-0.75302
z	3.07332	-4.17349	-1.10017
μ [Debye]			4.93510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87118968	Eh
Final Single Point Energy	-2002.88809294
CPCM Dielectric	-0.02056547	Eh
Nuclear Repulsion	1562.33833564	Eh
Dispersion correction	-0.016903258	Eh

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