Disulfoton_CONF1137_water

Title:	Disulfoton_CONF1137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384537
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_CONF1137_water
S	-0.370290	0.207952	-1.699372
S	-3.165746	-1.003983	1.539346
S	1.113959	1.501042	1.078101
P	1.311114	0.400177	-0.494480
O	1.734624	-1.122835	-0.254055
O	2.414975	0.859377	-1.561251
C	-1.712839	0.232007	-0.456667
C	-1.763987	-1.022424	0.392721
C	2.805321	-1.458372	0.662618
C	2.662640	2.252637	-1.848673
C	-4.531352	-1.412410	0.411755
C	2.248281	-1.981302	1.961498
C	3.890064	2.735573	-1.119902
C	-5.820573	-1.531464	1.202338
H	-2.617988	0.344583	-1.054552
H	-1.600245	1.126542	0.154610
H	-0.872934	-1.105069	1.016573
H	-1.812516	-1.918645	-0.227575
H	3.397394	-2.217505	0.153537
H	3.452764	-0.595916	0.833329
H	2.796703	2.310906	-2.927853
H	1.790742	2.857427	-1.590809
H	-4.626317	-0.640009	-0.352291
H	-4.301518	-2.353234	-0.091017
H	1.587616	-2.832827	1.798275
H	3.070926	-2.315581	2.594612
H	1.700256	-1.209764	2.501468
H	4.096751	3.765915	-1.410660
H	3.748713	2.712316	-0.039744
H	4.764890	2.136106	-1.372032
H	-5.756697	-2.313692	1.958935
H	-6.073689	-0.596137	1.701963
H	-6.643871	-1.782648	0.533555

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	2.077459
S1	C7	1.829572
S2	C11	1.817458
S2	C8	1.811082
S3	P4	1.929711
P4	O6	1.602303
P4	O5	1.598978
O5	C9	1.448885
O6	C10	1.443995
C7	H15	1.090612
C7	H16	1.089280
C7	C8	1.515808
C8	H18	1.091024
C8	H17	1.090870
C9	H19	1.089035
C9	H20	1.091859
C9	C12	1.506930
C10	H21	1.089035
C10	H22	1.092003
C10	C13	1.506952
C11	H24	1.091216
C11	C14	1.516999
C11	H23	1.090591
C12	H25	1.090053
C12	H26	1.090560
C12	H27	1.089573
C13	H28	1.090351
C13	H30	1.090069
C13	H29	1.089616
C14	H33	1.090038
C14	H31	1.090138
C14	H32	1.090197

Solvation input


CPCM Dielectric	-0.01978005Eh
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	-2002.87311236	Eh
Nuclear Repulsion	1507.87314269	Eh
Electronic Energy	-3510.74625505	Eh
One Electron Energy	-5759.34231123	Eh
Two Electron Energy	2248.59605618	Eh
Potential Energy	-4000.73263113	Eh
Kinetic Energy	1997.85951877	Eh
Virial Ratio	2.00250948
Dispersion correction	-0.014468233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.61949	4.79898	0.17949
y	-4.71474	4.31823	-0.39651
z	4.07844	-5.13991	-1.06147
μ [Debye]			2.91605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87311236	Eh
Final Single Point Energy	-2002.88758059
CPCM Dielectric	-0.01978005	Eh
Nuclear Repulsion	1507.87314269	Eh
Dispersion correction	-0.014468233	Eh

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