Disulfoton_CONF1027_water

Title:	Disulfoton_CONF1027_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384546
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_CONF1027_water
S	-0.189409	-0.152797	2.196106
S	-3.548828	-0.420569	-0.699771
S	3.021167	0.120854	1.500738
P	1.268721	-0.043678	0.720814
O	0.969996	-1.317424	-0.194976
O	0.858117	1.137820	-0.290156
C	-1.666810	-0.749996	1.284362
C	-2.338997	0.312579	0.434926
C	1.966474	-1.890003	-1.072896
C	0.876221	2.512292	0.136510
C	-2.436590	-1.115885	-1.961827
C	2.206456	-1.053312	-2.304807
C	0.578498	3.381851	-1.055826
C	-1.767765	-0.077921	-2.840557
H	-2.340488	-1.095964	2.068806
H	-1.375483	-1.625334	0.708701
H	-1.623153	0.892729	-0.142953
H	-2.880659	1.017686	1.065527
H	2.890674	-2.044465	-0.513212
H	1.567136	-2.866959	-1.337735
H	0.127122	2.654752	0.918485
H	1.855158	2.748282	0.559006
H	-1.695494	-1.755232	-1.479101
H	-3.066918	-1.773800	-2.561874
H	1.277925	-0.852849	-2.840254
H	2.691129	-0.104788	-2.073738
H	2.867145	-1.602963	-2.975935
H	-0.406855	3.172160	-1.472988
H	0.592812	4.425889	-0.743217
H	1.325337	3.257356	-1.839426
H	-1.113270	0.583514	-2.273452
H	-1.150909	-0.570586	-3.594785
H	-2.503658	0.536910	-3.358196

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	1.835930
S1	P4	2.077146
S2	C11	1.820254
S2	C8	1.813487
S3	P4	1.925206
P4	O6	1.608289
P4	O5	1.596977
O5	C9	1.446222
O6	C10	1.439286
C7	H16	1.087416
C7	H15	1.090362
C7	C8	1.517380
C8	H17	1.087635
C8	H18	1.090060
C9	H20	1.088142
C9	H19	1.091444
C9	C12	1.508392
C10	H21	1.092213
C10	H22	1.092022
C10	C13	1.505469
C11	H23	1.091335
C11	H24	1.090973
C11	C14	1.515540
C12	H26	1.089953
C12	H25	1.090440
C12	H27	1.090431
C13	H29	1.089929
C13	H30	1.089631
C13	H28	1.090374
C14	H31	1.089710
C14	H33	1.089727
C14	H32	1.091829

Solvation input


CPCM Dielectric	-0.02082289Eh
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	-2002.87410301	Eh
Nuclear Repulsion	1575.18637260	Eh
Electronic Energy	-3578.06047561	Eh
One Electron Energy	-5892.99335750	Eh
Two Electron Energy	2314.93288188	Eh
Potential Energy	-4000.72184064	Eh
Kinetic Energy	1997.84773764	Eh
Virial Ratio	2.00251589
Dispersion correction	-0.018184883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57549	3.90650	-0.66899
y	4.60456	-4.49457	0.10999
z	-21.26797	19.63892	-1.62905
μ [Debye]			4.48499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87410301	Eh
Final Single Point Energy	-2002.89228789
CPCM Dielectric	-0.02082289	Eh
Nuclear Repulsion	1575.1863726	Eh
Dispersion correction	-0.018184883	Eh

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