Disulfoton_CONF449_water

Title:	Disulfoton_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384462
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_CONF449_water
S	-0.005265	0.108609	-1.421311
S	-3.325168	-0.612952	1.449062
S	0.919633	2.028367	1.238362
P	1.427419	0.638717	0.008695
O	1.836630	-0.704715	0.771817
O	2.707860	0.900823	-0.916033
C	-1.549288	0.280317	-0.455979
C	-1.725648	-0.782754	0.609076
C	2.297746	-1.884632	0.076605
C	3.093684	2.213551	-1.372364
C	-4.442646	-1.392973	0.244766
C	1.802442	-3.101321	0.812828
C	2.181692	2.761982	-2.441114
C	-4.346200	-2.905327	0.215263
H	-2.333553	0.217650	-1.211809
H	-1.575891	1.282044	-0.028378
H	-0.970470	-0.681157	1.388803
H	-1.627734	-1.785578	0.191497
H	1.931957	-1.894308	-0.952626
H	3.387234	-1.854239	0.045297
H	3.141158	2.888435	-0.515819
H	4.104513	2.084913	-1.754660
H	-5.444666	-1.079155	0.541000
H	-4.263352	-0.965164	-0.742859
H	2.155939	-3.121120	1.843736
H	0.713026	-3.148177	0.814022
H	2.176396	-3.995663	0.314471
H	1.182198	2.972200	-2.061003
H	2.600464	3.700609	-2.805048
H	2.097755	2.082296	-3.288741
H	-3.348862	-3.243344	-0.066935
H	-4.585827	-3.334899	1.187555
H	-5.047700	-3.312886	-0.515041

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	1.829032
S1	P4	2.092490
S2	C8	1.814628
S2	C11	1.818658
S3	P4	1.923813
P4	O6	1.601047
P4	O5	1.598317
O5	C9	1.445044
O6	C10	1.442343
C7	H16	1.089499
C7	H15	1.090999
C7	C8	1.515112
C8	H17	1.090225
C8	H18	1.090695
C9	H20	1.090361
C9	H19	1.092342
C9	C12	1.505883
C10	H21	1.091509
C10	H22	1.088335
C10	C13	1.508222
C11	H24	1.091132
C11	H23	1.091000
C11	C14	1.515713
C12	H27	1.089977
C12	H25	1.090011
C12	H26	1.090424
C13	H28	1.089800
C13	H29	1.090339
C13	H30	1.089720
C14	H31	1.090218
C14	H33	1.091582
C14	H32	1.089635

Solvation input


CPCM Dielectric	-0.02245328Eh
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	-2002.87362297	Eh
Nuclear Repulsion	1522.86053742	Eh
Electronic Energy	-3525.73416039	Eh
One Electron Energy	-5789.02976536	Eh
Two Electron Energy	2263.29560497	Eh
Potential Energy	-4000.72280404	Eh
Kinetic Energy	1997.84918107	Eh
Virial Ratio	2.00251493
Dispersion correction	-0.015106580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59065	6.76413	0.17348
y	-13.02730	11.60836	-1.41893
z	-7.38406	5.17247	-2.21159
μ [Debye]			6.69348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87362297	Eh
Final Single Point Energy	-2002.88872955
CPCM Dielectric	-0.02245328	Eh
Nuclear Repulsion	1522.86053742	Eh
Dispersion correction	-0.015106580	Eh

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