Isoxathion_CONF104_water

Title:	Isoxathion_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382760
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_CONF104_water
S	-1.999906	0.773521	2.127891
P	-2.155852	-0.219471	0.502961
O	-1.051219	-1.402388	0.267215
O	-1.947619	0.570901	-0.861526
O	-3.489465	-1.061740	0.413806
O	2.268165	-1.678633	-0.323503
N	1.003318	-2.181525	-0.247771
C	2.270132	-0.374593	-0.018465
C	3.540020	0.333413	-0.038982
C	0.263338	-1.173027	0.102340
C	1.002109	0.018625	0.268285
C	-2.467463	1.900430	-1.085124
C	-3.834115	-1.903988	-0.719919
C	3.576610	1.682210	0.319659
C	4.723247	-0.310753	-0.404452
C	4.776288	2.372610	0.315540
C	5.920462	0.387388	-0.406936
C	-3.966809	1.911620	-1.248541
C	-5.332496	-1.922043	-0.859891
C	5.952159	1.727421	-0.046361
H	0.658848	0.996629	0.558124
H	-2.150434	2.549532	-0.266976
H	-1.973659	2.237245	-1.994236
H	-3.367453	-1.526430	-1.630400
H	-3.442337	-2.901680	-0.522093
H	2.667869	2.195846	0.606440
H	4.721046	-1.354752	-0.687704
H	-4.289789	1.231433	-2.036803
H	-4.486231	1.653398	-0.325337
H	-4.279906	2.917640	-1.528740
H	-5.817714	-2.297532	0.040689
H	-5.727407	-0.931621	-1.085730
H	-5.599539	-2.585006	-1.682977
H	4.793170	3.416966	0.596876
H	6.832534	-0.120166	-0.691019
H	6.889137	2.268287	-0.047423

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	1.910694
P2	O3	1.635568
P2	O4	1.590558
P2	O5	1.579838
O3	C10	1.344563
O4	C12	1.444950
O5	C13	1.453787
O6	N7	1.363258
O6	C8	1.339243
N7	C10	1.298929
C8	C9	1.454066
C8	C11	1.358208
C9	C14	1.396143
C9	C15	1.395903
C10	C11	1.411862
C11	H21	1.076256
C12	H22	1.091424
C12	C18	1.508267
C12	H23	1.088013
C13	H25	1.089961
C13	C19	1.505013
C13	H24	1.090550
C14	H26	1.082532
C14	C16	1.384159
C15	H27	1.081744
C15	C17	1.385904
C16	C20	1.389213
C16	H34	1.081718
C17	C20	1.388059
C17	H35	1.081753
C18	H30	1.090237
C18	H28	1.090104
C18	H29	1.090313
C19	H32	1.089905
C19	H33	1.090093
C19	H31	1.089712
C20	H36	1.081880

Solvation input


CPCM Dielectric	-0.02967227Eh
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	-1600.37985699	Eh
Nuclear Repulsion	1864.55258199	Eh
Electronic Energy	-3464.93243898	Eh
One Electron Energy	-5902.41937639	Eh
Two Electron Energy	2437.48693741	Eh
Potential Energy	-3195.64729984	Eh
Kinetic Energy	1595.26744285	Eh
Virial Ratio	2.00320474
Dispersion correction	-0.016002386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.66319	11.30457	-0.35863
y	7.65269	-5.81229	1.84040
z	-11.25892	9.32632	-1.93260
μ [Debye]			6.84430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37985699	Eh
Final Single Point Energy	-1600.39585937
CPCM Dielectric	-0.02967227	Eh
Nuclear Repulsion	1864.55258199	Eh
Dispersion correction	-0.016002386	Eh

Report data

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