Isoxathion_CONF133_water

Title:	Isoxathion_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382751
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_CONF133_water
S	-1.439859	-1.718496	1.557179
P	-2.131890	-0.512614	0.247374
O	-1.176848	-0.331760	-1.081082
O	-2.355765	0.953888	0.790370
O	-3.492877	-0.863991	-0.482200
O	2.147016	-0.311425	-1.716008
N	0.854412	-0.604039	-2.034462
C	2.209438	0.264288	-0.506759
C	3.518886	0.635285	0.006208
C	0.158101	-0.194138	-1.017442
C	0.954301	0.375975	-0.000657
C	-2.916659	2.037483	-0.001723
C	-3.736485	-2.180928	-1.041323
C	4.644180	0.647240	-0.819746
C	3.652860	0.979162	1.352512
C	5.880305	1.000154	-0.301723
C	4.890925	1.330510	1.862760
C	-4.353044	2.280907	0.378005
C	-4.609183	-2.992437	-0.122182
C	6.008443	1.341489	1.037795
H	0.648433	0.808412	0.936613
H	-2.297065	2.903603	0.222928
H	-2.817139	1.826982	-1.067197
H	-4.222185	-2.002518	-1.998562
H	-2.792339	-2.691260	-1.239218
H	4.565352	0.391004	-1.867841
H	2.790794	0.962990	2.006899
H	-4.723714	3.138015	-0.184858
H	-4.987603	1.427651	0.141954
H	-4.453386	2.510717	1.438441
H	-4.824143	-3.951217	-0.594715
H	-4.114626	-3.190252	0.828158
H	-5.558786	-2.494780	0.072073
H	6.746707	1.008635	-0.949360
H	4.983926	1.590735	2.908571
H	6.975812	1.613796	1.438444

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	1.910143
P2	O3	1.646089
P2	O4	1.579745
P2	O5	1.583676
O3	C10	1.343532
O4	C12	1.454714
O5	C13	1.451305
O6	N7	1.363034
O6	C8	1.340755
N7	C10	1.298922
C8	C9	1.454451
C8	C11	1.357933
C9	C14	1.395933
C9	C15	1.395971
C10	C11	1.411671
C11	H21	1.076584
C12	H22	1.088361
C12	H23	1.090619
C12	C18	1.505540
C13	H25	1.091335
C13	H24	1.088137
C13	C19	1.504981
C14	H26	1.081838
C14	C16	1.385966
C15	C17	1.384414
C15	H27	1.082424
C16	C20	1.388250
C16	H34	1.081738
C17	H35	1.081706
C17	C20	1.389077
C18	H30	1.089681
C18	H28	1.090342
C18	H29	1.089234
C19	H32	1.089433
C19	H33	1.089561
C19	H31	1.090300
C20	H36	1.081884

Solvation input


CPCM Dielectric	-0.02856298Eh
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	-1600.37907227	Eh
Nuclear Repulsion	1860.49395749	Eh
Electronic Energy	-3460.87302976	Eh
One Electron Energy	-5894.59142072	Eh
Two Electron Energy	2433.71839095	Eh
Potential Energy	-3195.64472187	Eh
Kinetic Energy	1595.26564960	Eh
Virial Ratio	2.00320537
Dispersion correction	-0.015506070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.48100	10.89846	-0.58254
y	4.92558	-3.26468	1.66090
z	1.59035	-1.46167	0.12868
μ [Debye]			4.48575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37907227	Eh
Final Single Point Energy	-1600.39457834
CPCM Dielectric	-0.02856298	Eh
Nuclear Repulsion	1860.49395749	Eh
Dispersion correction	-0.015506070	Eh

Report data

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