Disulfoton_CONF889_water

Title:	Disulfoton_CONF889_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384404
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_CONF889_water
S	-0.125315	-1.529901	1.613827
S	-3.560808	-0.852494	-1.132793
S	2.709730	0.160429	1.753092
P	1.042941	-0.012915	0.803707
O	1.173671	-0.283312	-0.774033
O	0.053309	1.240031	0.790593
C	-1.807163	-1.183628	0.965208
C	-1.978332	-1.482958	-0.511785
C	2.072798	-1.287235	-1.286427
C	0.541081	2.601315	0.767943
C	-3.196642	0.927320	-1.244555
C	3.289165	-0.639394	-1.898170
C	1.138323	2.989172	-0.561777
C	-2.217799	1.299056	-2.340676
H	-2.059114	-0.156066	1.217288
H	-2.453917	-1.826739	1.562723
H	-1.978428	-2.559309	-0.684536
H	-1.173062	-1.068195	-1.113293
H	2.358972	-1.987313	-0.498041
H	1.506466	-1.846298	-2.030330
H	-0.334383	3.207166	0.992554
H	1.260717	2.735955	1.577430
H	-4.164150	1.398885	-1.423474
H	-2.852430	1.290498	-0.274579
H	3.870903	-0.101888	-1.150044
H	3.927342	-1.409201	-2.332861
H	3.013613	0.054144	-2.692678
H	1.372755	4.053910	-0.539163
H	2.065228	2.455756	-0.773087
H	0.439693	2.819113	-1.381276
H	-1.235970	0.852569	-2.184750
H	-2.581821	0.985806	-3.318780
H	-2.079950	2.381800	-2.364164

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	1.835545
S1	P4	2.079029
S2	C8	1.813110
S2	C11	1.820122
S3	P4	1.926023
P4	O6	1.596689
P4	O5	1.606072
O5	C9	1.441818
O6	C10	1.446212
C7	H15	1.087615
C7	H16	1.090370
C7	C8	1.516709
C8	H18	1.087336
C8	H17	1.090126
C9	C12	1.507805
C9	H20	1.089346
C9	H19	1.092500
C10	H22	1.091455
C10	C13	1.508405
C10	H21	1.088091
C11	H23	1.091081
C11	H24	1.091436
C11	C14	1.515850
C12	H27	1.090031
C12	H25	1.089506
C12	H26	1.090334
C13	H28	1.090475
C13	H29	1.090109
C13	H30	1.090221
C14	H31	1.089794
C14	H33	1.091737
C14	H32	1.089644

Solvation input


CPCM Dielectric	-0.02001106Eh
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	-2002.87269778	Eh
Nuclear Repulsion	1570.36933672	Eh
Electronic Energy	-3573.24203450	Eh
One Electron Energy	-5883.54009288	Eh
Two Electron Energy	2310.29805838	Eh
Potential Energy	-4000.72034597	Eh
Kinetic Energy	1997.84764819	Eh
Virial Ratio	2.00251523
Dispersion correction	-0.017870959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52145	0.97777	-0.54368
y	11.05692	-10.21755	0.83938
z	-17.47662	16.10727	-1.36935
μ [Debye]			4.31003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87269778	Eh
Final Single Point Energy	-2002.89056874
CPCM Dielectric	-0.02001106	Eh
Nuclear Repulsion	1570.36933672	Eh
Dispersion correction	-0.017870959	Eh

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