Isoxathion_CONF157_water

Title:	Isoxathion_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382738
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_CONF157_water
S	-1.607705	-0.459675	2.237258
P	-2.159004	-0.206982	0.425328
O	-1.144403	-0.845766	-0.699588
O	-2.312071	1.310806	0.015360
O	-3.511435	-0.872336	-0.058341
O	2.173944	-1.074903	-1.306179
N	0.879424	-1.464696	-1.476797
C	2.243857	-0.061676	-0.432474
C	3.557958	0.471424	-0.109735
C	0.187784	-0.678593	-0.707353
C	0.990746	0.252605	-0.012782
C	-2.716760	1.758110	-1.308002
C	-3.889893	-2.226836	0.286062
C	3.680417	1.419504	0.907625
C	4.700334	0.044095	-0.789125
C	4.923769	1.929105	1.240347
C	5.941805	0.557708	-0.449293
C	-4.165455	2.169572	-1.313735
C	-5.380326	-2.271272	0.487788
C	6.058509	1.498987	0.564240
H	0.691997	1.024181	0.675473
H	-2.067166	2.602242	-1.531455
H	-2.520616	0.985051	-2.051959
H	-3.574852	-2.878427	-0.528818
H	-3.366560	-2.535572	1.192899
H	2.805000	1.756506	1.447769
H	4.632206	-0.687657	-1.582977
H	-4.831757	1.326088	-1.138191
H	-4.365905	2.937857	-0.567468
H	-4.406554	2.585807	-2.292378
H	-5.674197	-3.293209	0.726743
H	-5.689637	-1.631704	1.314099
H	-5.918582	-1.970872	-0.410956
H	5.007263	2.661414	2.032087
H	6.821767	0.219858	-0.980047
H	7.030166	1.895666	0.826869

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	1.910726
P2	O3	1.644049
P2	O4	1.579615
P2	O5	1.582941
O3	C10	1.342658
O4	C12	1.454352
O5	C13	1.447934
O6	N7	1.362656
O6	C8	1.339730
N7	C10	1.299372
C8	C9	1.454379
C8	C11	1.358382
C9	C14	1.396021
C9	C15	1.396139
C10	C11	1.412199
C11	H21	1.076232
C12	H23	1.090672
C12	C18	1.506005
C12	H22	1.088330
C13	C19	1.504679
C13	H24	1.089886
C13	H25	1.091581
C14	C16	1.384313
C14	H26	1.082442
C15	H27	1.081806
C15	C17	1.385833
C16	H34	1.081712
C16	C20	1.389157
C17	C20	1.388119
C17	H35	1.081747
C18	H30	1.090469
C18	H29	1.089659
C18	H28	1.089146
C19	H32	1.089730
C19	H31	1.089869
C19	H33	1.089817
C20	H36	1.081871

Solvation input


CPCM Dielectric	-0.02792913Eh
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	-1600.37936810	Eh
Nuclear Repulsion	1853.48007483	Eh
Electronic Energy	-3453.85944293	Eh
One Electron Energy	-5880.44940163	Eh
Two Electron Energy	2426.58995871	Eh
Potential Energy	-3195.64325748	Eh
Kinetic Energy	1595.26388938	Eh
Virial Ratio	2.00320667
Dispersion correction	-0.015204973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.35735	11.87677	-0.48058
y	4.94393	-3.65092	1.29301
z	-3.57582	2.94065	-0.63517
μ [Debye]			3.86008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3793681	Eh
Final Single Point Energy	-1600.39457307
CPCM Dielectric	-0.02792913	Eh
Nuclear Repulsion	1853.48007483	Eh
Dispersion correction	-0.015204973	Eh

Report data

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