Disulfoton_CONF260_water

Title:	Disulfoton_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384502
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_CONF260_water
S	0.414802	-0.690004	-1.654895
S	-3.601756	-1.308444	0.117615
S	0.162887	1.436168	1.007135
P	1.337752	0.443445	-0.154391
O	2.345448	-0.585088	0.546818
O	2.459660	1.278928	-0.927748
C	-1.364916	-0.511863	-1.278437
C	-1.831273	-1.496811	-0.227510
C	1.833665	-1.640359	1.381741
C	2.245066	2.642478	-1.344369
C	-3.576819	0.104680	1.262415
C	3.000684	-2.326839	2.041162
C	1.290824	2.762757	-2.506415
C	-3.112740	-0.253318	2.659068
H	-1.865192	-0.690587	-2.230293
H	-1.552893	0.521865	-0.991389
H	-1.266879	-1.385302	0.699443
H	-1.685844	-2.520605	-0.573411
H	1.159140	-1.218671	2.130874
H	1.261829	-2.340761	0.767653
H	1.898266	3.229234	-0.491690
H	3.235122	3.003710	-1.616630
H	-2.962838	0.898871	0.834836
H	-4.601840	0.477826	1.282326
H	3.681261	-2.759419	1.307913
H	3.560444	-1.641827	2.677938
H	2.627689	-3.136124	2.668431
H	0.273037	2.479851	-2.235805
H	1.266368	3.803881	-2.829476
H	1.607791	2.156086	-3.354132
H	-2.097702	-0.651450	2.660289
H	-3.114272	0.633955	3.295174
H	-3.768505	-0.994738	3.115032

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	2.094769
S1	C7	1.827799
S2	C8	1.813616
S2	C11	1.818821
S3	P4	1.927420
P4	O6	1.598371
P4	O5	1.601570
O5	C9	1.439658
O6	C10	1.441836
C7	H15	1.090068
C7	C8	1.513955
C7	H16	1.089186
C8	H18	1.090390
C8	H17	1.090971
C9	C12	1.505996
C9	H20	1.093007
C9	H19	1.092705
C10	H22	1.088497
C10	H21	1.091611
C10	C13	1.508441
C11	C14	1.514652
C11	H24	1.091010
C11	H23	1.091117
C12	H27	1.089740
C12	H26	1.089980
C12	H25	1.089938
C13	H30	1.089560
C13	H29	1.090370
C13	H28	1.090484
C14	H32	1.091736
C14	H31	1.090327
C14	H33	1.089786

Solvation input


CPCM Dielectric	-0.01869148Eh
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	-2002.87309826	Eh
Nuclear Repulsion	1546.17054959	Eh
Electronic Energy	-3549.04364785	Eh
One Electron Energy	-5835.42358707	Eh
Two Electron Energy	2286.37993922	Eh
Potential Energy	-4000.74277596	Eh
Kinetic Energy	1997.86967770	Eh
Virial Ratio	2.00250438
Dispersion correction	-0.016040035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.28556	3.41781	0.13226
y	-0.37473	0.40049	0.02577
z	6.62950	-6.77136	-0.14186
μ [Debye]			0.49731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87309826	Eh
Final Single Point Energy	-2002.88913829
CPCM Dielectric	-0.01869148	Eh
Nuclear Repulsion	1546.17054959	Eh
Dispersion correction	-0.016040035	Eh

Report data

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