Isoxathion_CONF165_water

Title:	Isoxathion_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382734
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_CONF165_water
S	-3.869662	-0.402668	1.676528
P	-2.573839	-0.255756	0.280136
O	-1.147023	0.212954	0.947069
O	-2.850430	0.773316	-0.894212
O	-2.224974	-1.525553	-0.602019
O	1.481995	0.529826	-1.206496
N	0.140412	0.524141	-0.965977
C	2.160887	0.299755	-0.072842
C	3.613068	0.277234	-0.144674
C	0.032262	0.281451	0.305549
C	1.278607	0.129609	0.945527
C	-3.261177	2.128855	-0.591169
C	-2.249728	-2.870494	-0.068936
C	4.352046	-0.044197	0.995329
C	4.282112	0.571112	-1.334179
C	5.735111	-0.073151	0.944640
C	5.666801	0.542140	-1.376586
C	-3.081304	2.961334	-1.831546
C	-1.084656	-3.153481	0.845865
C	6.397074	0.219982	-0.240937
H	1.469704	-0.071337	1.985823
H	-4.303662	2.111691	-0.271747
H	-2.659898	2.527422	0.228577
H	-3.201868	-3.036479	0.437721
H	-2.219171	-3.509774	-0.948425
H	3.847963	-0.277595	1.924425
H	3.732779	0.827094	-2.230272
H	-2.036429	3.003543	-2.136955
H	-3.676879	2.581899	-2.661508
H	-3.410620	3.978799	-1.621874
H	-1.137902	-2.584345	1.774464
H	-1.101383	-4.210980	1.111007
H	-0.131387	-2.946630	0.359128
H	6.297585	-0.326642	1.833191
H	6.176335	0.773516	-2.302362
H	7.478001	0.197275	-0.279128

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	1.910668
P2	O3	1.643257
P2	O5	1.585020
P2	O4	1.585744
O3	C10	1.344229
O4	C12	1.448459
O5	C13	1.446947
O6	N7	1.362984
O6	C8	1.341267
N7	C10	1.298989
C8	C9	1.454131
C8	C11	1.358103
C9	C15	1.396032
C9	C14	1.396071
C10	C11	1.409256
C11	H21	1.076621
C12	H23	1.091960
C12	H22	1.090459
C12	C18	1.504630
C13	H24	1.091248
C13	H25	1.087710
C13	C19	1.508090
C14	H26	1.082494
C14	C16	1.384296
C15	C17	1.385641
C15	H27	1.081793
C16	C20	1.389142
C16	H34	1.081738
C17	H35	1.081768
C17	C20	1.388086
C18	H28	1.089413
C18	H30	1.089792
C18	H29	1.089733
C19	H33	1.090148
C19	H32	1.090360
C19	H31	1.090434
C20	H36	1.081840

Solvation input


CPCM Dielectric	-0.02972335Eh
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	-1600.37895164	Eh
Nuclear Repulsion	1869.87539912	Eh
Electronic Energy	-3470.25435076	Eh
One Electron Energy	-5913.80473736	Eh
Two Electron Energy	2443.55038660	Eh
Potential Energy	-3195.65476184	Eh
Kinetic Energy	1595.27581020	Eh
Virial Ratio	2.00319891
Dispersion correction	-0.015771672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52270	-4.34356	2.17914
y	-0.68923	0.40567	-0.28356
z	-2.88648	3.33692	0.45044
μ [Debye]			5.70178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37895164	Eh
Final Single Point Energy	-1600.39472331
CPCM Dielectric	-0.02972335	Eh
Nuclear Repulsion	1869.87539912	Eh
Dispersion correction	-0.015771672	Eh

Report data

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