Disulfoton_CONF1386_water

Title:	Disulfoton_CONF1386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384524
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_CONF1386_water
S	-0.037857	-1.257173	-1.545282
S	-2.385413	-1.643354	0.911794
S	-0.001072	2.172865	-1.707744
P	0.758702	0.572991	-0.949579
O	0.685473	0.640396	0.651162
O	2.281520	0.238692	-1.317343
C	-1.808253	-0.835792	-1.682821
C	-2.499201	-0.402706	-0.406839
C	1.151705	-0.435766	1.494442
C	3.275084	1.274779	-1.460049
C	-2.548777	-0.561639	2.363895
C	1.323963	0.103430	2.891003
C	3.602858	1.971312	-0.161480
C	-2.257494	-1.346049	3.627995
H	-2.259699	-1.741324	-2.090773
H	-1.915272	-0.054943	-2.436098
H	-3.545813	-0.209794	-0.649776
H	-2.079896	0.536143	-0.043081
H	0.413196	-1.239172	1.467517
H	2.099742	-0.827278	1.119864
H	4.150718	0.762276	-1.854228
H	2.937958	1.989923	-2.213085
H	-1.844485	0.265255	2.257050
H	-3.554218	-0.140049	2.395827
H	2.078469	0.889937	2.925563
H	0.389377	0.498116	3.291122
H	1.652650	-0.704105	3.545102
H	2.767011	2.560306	0.215790
H	3.911495	1.263719	0.608239
H	4.432246	2.657254	-0.335364
H	-2.362385	-0.697580	4.498073
H	-2.947608	-2.180654	3.753964
H	-1.241612	-1.742675	3.627559

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	1.825043
S1	P4	2.082995
S2	C11	1.818074
S2	C8	1.814097
S3	P4	1.926569
P4	O5	1.603832
P4	O6	1.601868
O5	C9	1.444513
O6	C10	1.442571
C7	H15	1.090970
C7	C8	1.514299
C7	H16	1.090231
C8	H18	1.090676
C8	H17	1.091618
C9	H19	1.091596
C9	C12	1.506913
C9	H20	1.091954
C10	H21	1.088472
C10	C13	1.509594
C10	H22	1.091855
C11	H24	1.090720
C11	H23	1.091420
C11	C14	1.515946
C12	H26	1.090561
C12	H27	1.089951
C12	H25	1.090443
C13	H28	1.089902
C13	H29	1.090143
C13	H30	1.090246
C14	H33	1.090563
C14	H31	1.090206
C14	H32	1.090271

Solvation input


CPCM Dielectric	-0.02041900Eh
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	-2002.87114080	Eh
Nuclear Repulsion	1580.62719813	Eh
Electronic Energy	-3583.49833893	Eh
One Electron Energy	-5904.73794463	Eh
Two Electron Energy	2321.23960569	Eh
Potential Energy	-4000.73144482	Eh
Kinetic Energy	1997.86030401	Eh
Virial Ratio	2.00250810
Dispersion correction	-0.017523662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37472	-1.80195	0.57277
y	0.82399	-1.10192	-0.27793
z	20.65938	-19.36500	1.29437
μ [Debye]			3.66645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8711408	Eh
Final Single Point Energy	-2002.88866447
CPCM Dielectric	-0.020419	Eh
Nuclear Repulsion	1580.62719813	Eh
Dispersion correction	-0.017523662	Eh

Report data

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