Isoxathion_CONF121_water

Title:	Isoxathion_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382757
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_CONF121_water
S	-2.074846	-0.824741	2.273924
P	-2.370014	-0.183982	0.497813
O	-1.501975	1.127732	0.050470
O	-3.841203	0.349915	0.276853
O	-1.993929	-1.143387	-0.712594
O	1.685944	1.875779	-0.796627
N	0.345790	2.128953	-0.768254
C	1.953153	0.714837	-0.185537
C	3.339097	0.280700	-0.110866
C	-0.171119	1.117905	-0.137515
C	0.793583	0.170523	0.267330
C	-4.337280	0.853465	-0.994688
C	-2.183265	-2.579722	-0.658696
C	4.374989	1.065983	-0.619718
C	3.639018	-0.943923	0.488850
C	5.687091	0.629816	-0.523156
C	4.951730	-1.372391	0.582342
C	-4.518852	2.346864	-0.933179
C	-0.867863	-3.274172	-0.428330
C	5.980343	-0.586224	0.078447
H	0.656917	-0.749443	0.809346
H	-3.670988	0.568423	-1.809611
H	-5.288198	0.347381	-1.153043
H	-2.908386	-2.838532	0.114452
H	-2.613128	-2.850491	-1.621452
H	4.170888	2.018868	-1.089654
H	2.846683	-1.566474	0.884153
H	-5.179611	2.637309	-0.116356
H	-3.569468	2.869762	-0.820529
H	-4.975707	2.681718	-1.865054
H	-0.457930	-3.043099	0.554516
H	-1.022686	-4.352207	-0.482401
H	-0.135272	-3.003070	-1.188515
H	6.483512	1.246025	-0.918378
H	5.171784	-2.322208	1.051002
H	7.006414	-0.920871	0.154493

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	1.911090
P2	O5	1.589649
P2	O4	1.580591
P2	O3	1.635298
O3	C10	1.344103
O4	C12	1.454810
O5	C13	1.449763
O6	N7	1.364154
O6	C8	1.338887
N7	C10	1.298940
C8	C11	1.358664
C8	C9	1.454267
C9	C14	1.395948
C9	C15	1.396178
C10	C11	1.411411
C11	H21	1.076474
C12	H23	1.088780
C12	H22	1.090547
C12	C18	1.505653
C13	C19	1.505195
C13	H25	1.088576
C13	H24	1.091119
C14	C16	1.386065
C14	H26	1.081890
C15	C17	1.384030
C15	H27	1.082418
C16	H34	1.081758
C16	C20	1.388048
C17	H35	1.081766
C17	C20	1.389249
C18	H29	1.089698
C18	H30	1.090520
C18	H28	1.090028
C19	H31	1.089691
C19	H32	1.090437
C19	H33	1.089985
C20	H36	1.081940

Solvation input


CPCM Dielectric	-0.02937072Eh
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	-1600.37849433	Eh
Nuclear Repulsion	1879.79381609	Eh
Electronic Energy	-3480.17231042	Eh
One Electron Energy	-5932.92311729	Eh
Two Electron Energy	2452.75080687	Eh
Potential Energy	-3195.64085013	Eh
Kinetic Energy	1595.26235580	Eh
Virial Ratio	2.00320708
Dispersion correction	-0.016260106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94251	1.25703	0.31452
y	-8.68547	6.58559	-2.09989
z	-8.15143	6.70610	-1.44533
μ [Debye]			6.52873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37849433	Eh
Final Single Point Energy	-1600.39475444
CPCM Dielectric	-0.02937072	Eh
Nuclear Repulsion	1879.79381609	Eh
Dispersion correction	-0.016260106	Eh

Report data

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