Isoxathion_CONF36_water

Title:	Isoxathion_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382721
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF36_water
S	-1.658728	-1.553937	1.455056
P	-2.185018	-0.876369	-0.257828
O	-1.013786	-0.754446	-1.393208
O	-2.839545	0.573152	-0.280727
O	-3.139303	-1.770007	-1.155330
O	1.649021	1.348672	-1.346413
N	0.401338	0.999931	-1.760940
C	2.128839	0.437960	-0.484234
C	3.464872	0.636744	0.054723
C	0.146367	-0.113289	-1.143173
C	1.199630	-0.537166	-0.309685
C	-2.922962	1.448750	0.866986
C	-4.187038	-2.577604	-0.570686
C	4.254419	1.720107	-0.334941
C	3.969512	-0.280552	0.978648
C	5.527142	1.876005	0.191625
C	5.241343	-0.118130	1.500040
C	-1.661797	2.252003	1.053097
C	-5.301237	-1.754178	0.025647
C	6.024562	0.960262	1.108456
H	1.253174	-1.423093	0.298059
H	-3.773526	2.095390	0.660237
H	-3.153800	0.863586	1.757936
H	-4.550950	-3.185718	-1.395818
H	-3.746923	-3.245225	0.171993
H	3.887478	2.444943	-1.049411
H	3.369779	-1.124288	1.294777
H	-1.432457	2.848345	0.170492
H	-1.800766	2.935656	1.891142
H	-0.805077	1.616864	1.281856
H	-6.097808	-2.427988	0.341973
H	-4.981276	-1.196108	0.906619
H	-5.720856	-1.057127	-0.698907
H	6.132284	2.717559	-0.118039
H	5.621883	-0.835863	2.214357
H	7.018863	1.085245	1.516310

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	P2	1.915738
P2	O4	1.590610
P2	O3	1.635768
P2	O5	1.585799
O3	C10	1.348909
O4	C12	1.445986
O5	C13	1.446295
O6	N7	1.360208
O6	C8	1.342749
N7	C10	1.298424
C8	C9	1.454295
C8	C11	1.358222
C9	C14	1.396029
C9	C15	1.396328
C10	C11	1.408452
C11	H21	1.075679
C12	H23	1.090640
C12	C18	1.506781
C12	H22	1.088277
C13	C19	1.508338
C13	H24	1.087694
C13	H25	1.091325
C14	H26	1.081897
C14	C16	1.386146
C15	C17	1.384119
C15	H27	1.082362
C16	H34	1.081805
C16	C20	1.388017
C17	H35	1.081758
C17	C20	1.389136
C18	H30	1.090734
C18	H29	1.090419
C18	H28	1.089593
C19	H32	1.090839
C19	H31	1.090233
C19	H33	1.089467
C20	H36	1.081943

Solvation input


CPCM Dielectric	-0.02656659Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37728071	Eh
Nuclear Repulsion	1883.87792765	Eh
Electronic Energy	-3484.25520837	Eh
One Electron Energy	-5941.66072164	Eh
Two Electron Energy	2457.40551328	Eh
Potential Energy	-3195.65150419	Eh
Kinetic Energy	1595.27422348	Eh
Virial Ratio	2.00319886
Dispersion correction	-0.016478604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54956	6.50653	-0.04302
y	3.84590	-4.07158	-0.22569
z	9.16027	-7.59868	1.56159
μ [Debye]			4.01198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37728071	Eh
Final Single Point Energy	-1600.39375932
CPCM Dielectric	-0.02656659	Eh
Nuclear Repulsion	1883.87792765	Eh
Dispersion correction	-0.016478604	Eh

Report data

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