Disulfoton_CONF770_water

Title:	Disulfoton_CONF770_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384422
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_CONF770_water
S	-0.085516	-1.481642	-0.786083
S	-3.569647	0.619330	0.995608
S	1.387156	0.216008	1.775470
P	1.375937	-0.168797	-0.115310
O	2.692670	-0.847889	-0.721885
O	1.198846	1.080716	-1.094148
C	-1.496320	-1.061327	0.295360
C	-2.086966	0.302784	-0.000231
C	3.406369	-1.884693	-0.016494
C	1.952479	2.300259	-0.902469
C	-4.820990	-0.333102	0.081455
C	4.649887	-1.326974	0.629028
C	1.061219	3.382658	-0.348565
C	-5.226581	0.293782	-1.237741
H	-1.175247	-1.143822	1.332953
H	-2.216236	-1.857375	0.101750
H	-2.317583	0.414543	-1.060094
H	-1.383782	1.094136	0.262627
H	2.760672	-2.358905	0.726131
H	3.653934	-2.636746	-0.764729
H	2.811869	2.128034	-0.251017
H	2.335473	2.568628	-1.886700
H	-4.467932	-1.355976	-0.058324
H	-5.676996	-0.390157	0.755563
H	5.296872	-0.845327	-0.104338
H	4.405029	-0.605944	1.408373
H	5.212776	-2.141083	1.086414
H	1.617704	4.319028	-0.303694
H	0.189736	3.542049	-0.983898
H	0.721808	3.141955	0.658515
H	-5.641323	1.290351	-1.089730
H	-4.384582	0.376135	-1.925383
H	-5.986268	-0.319093	-1.726245

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	1.826623
S1	P4	2.075896
S2	C8	1.813902
S2	C11	1.818973
S3	P4	1.929572
P4	O6	1.597112
P4	O5	1.600901
O5	C9	1.442881
O6	C10	1.446371
C7	H16	1.090622
C7	H15	1.089262
C7	C8	1.515597
C8	H18	1.090780
C8	H17	1.090405
C9	C12	1.508007
C9	H20	1.089370
C9	H19	1.092380
C10	C13	1.507561
C10	H22	1.089687
C10	H21	1.092063
C11	C14	1.515838
C11	H23	1.091082
C11	H24	1.091065
C12	H26	1.089595
C12	H27	1.090330
C12	H25	1.090137
C13	H30	1.089655
C13	H28	1.090173
C13	H29	1.090200
C14	H32	1.090227
C14	H31	1.089526
C14	H33	1.091502

Solvation input


CPCM Dielectric	-0.02011141Eh
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	-2002.87357275	Eh
Nuclear Repulsion	1515.35391944	Eh
Electronic Energy	-3518.22749218	Eh
One Electron Energy	-5774.22848920	Eh
Two Electron Energy	2256.00099701	Eh
Potential Energy	-4000.73532559	Eh
Kinetic Energy	1997.86175285	Eh
Virial Ratio	2.00250859
Dispersion correction	-0.014858264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91133	5.06569	0.15436
y	4.87771	-5.33853	-0.46082
z	-4.12942	2.98752	-1.14189
μ [Debye]			3.15439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87357275	Eh
Final Single Point Energy	-2002.88843101
CPCM Dielectric	-0.02011141	Eh
Nuclear Repulsion	1515.35391944	Eh
Dispersion correction	-0.014858264	Eh

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