Isoxathion_CONF172_water

Title:	Isoxathion_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382730
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_CONF172_water
S	-3.782942	-0.404590	1.835574
P	-2.390945	-0.335497	0.527226
O	-0.994209	0.135716	1.225893
O	-2.628541	0.605552	-0.730252
O	-1.915594	-1.683735	-0.157387
O	1.552737	1.373416	-0.668671
N	0.239122	1.334951	-0.321133
C	2.252323	0.474669	0.041407
C	3.689290	0.413032	-0.172390
C	0.160345	0.403810	0.580426
C	1.403323	-0.194355	0.864458
C	-3.169602	1.941499	-0.612694
C	-2.867157	-2.555402	-0.817084
C	4.444904	-0.542709	0.508988
C	4.329287	1.306401	-1.034049
C	5.816862	-0.601149	0.332652
C	5.702747	1.242042	-1.204871
C	-3.907575	2.273858	-1.881772
C	-2.612339	-3.972460	-0.379326
C	6.449957	0.290966	-0.523633
H	1.616083	-0.976506	1.572687
H	-3.837893	1.992843	0.249199
H	-2.339887	2.627682	-0.442731
H	-3.888114	-2.256119	-0.570783
H	-2.729559	-2.431885	-1.890696
H	3.962776	-1.241979	1.180083
H	3.765754	2.058245	-1.570131
H	-4.747829	1.599507	-2.041416
H	-4.299924	3.287249	-1.806675
H	-3.253089	2.233464	-2.751852
H	-3.296581	-4.637158	-0.905873
H	-1.595195	-4.287648	-0.611145
H	-2.782771	-4.092798	0.690343
H	6.393907	-1.344821	0.865687
H	6.190125	1.940692	-1.871688
H	7.522488	0.245157	-0.658532

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	1.911597
P2	O3	1.631272
P2	O4	1.588482
P2	O5	1.585055
O3	C10	1.349628
O4	C12	1.446140
O5	C13	1.449302
O6	C8	1.342154
O6	N7	1.359355
N7	C10	1.298475
C8	C9	1.454092
C8	C11	1.358605
C9	C15	1.396481
C9	C14	1.395947
C10	C11	1.408357
C11	H21	1.076390
C12	H23	1.090028
C12	H22	1.091837
C12	C18	1.505200
C13	H24	1.092057
C13	H25	1.089418
C13	C19	1.504865
C14	C16	1.384478
C14	H26	1.082495
C15	C17	1.385538
C15	H27	1.081768
C16	C20	1.389209
C16	H34	1.081737
C17	H35	1.081801
C17	C20	1.388148
C18	H30	1.089506
C18	H29	1.089284
C18	H28	1.089157
C19	H33	1.089826
C19	H32	1.089801
C19	H31	1.089616
C20	H36	1.081951

Solvation input


CPCM Dielectric	-0.02605369Eh
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	-1600.37696846	Eh
Nuclear Repulsion	1842.62597878	Eh
Electronic Energy	-3443.00294724	Eh
One Electron Energy	-5859.30821533	Eh
Two Electron Energy	2416.30526810	Eh
Potential Energy	-3195.65457054	Eh
Kinetic Energy	1595.27760208	Eh
Virial Ratio	2.00319654
Dispersion correction	-0.014506718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99162	2.50871	1.51709
y	-4.75289	3.95488	-0.79801
z	-10.58245	9.51127	-1.07118
μ [Debye]			5.13782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37696846	Eh
Final Single Point Energy	-1600.39147518
CPCM Dielectric	-0.02605369	Eh
Nuclear Repulsion	1842.62597878	Eh
Dispersion correction	-0.014506718	Eh

Report data

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