Isoxathion_CONF32_water

Title:	Isoxathion_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382724
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_CONF32_water
S	-1.582307	-1.230154	1.549049
P	-2.224025	-0.689909	-0.171192
O	-1.107647	-0.240930	-1.277986
O	-3.265394	0.512022	-0.196792
O	-2.916759	-1.768787	-1.102422
O	1.743282	1.584802	-1.161968
N	0.444188	1.400637	-1.522390
C	2.180050	0.543246	-0.437230
C	3.550273	0.576177	0.048623
C	0.117462	0.249689	-1.015825
C	1.174326	-0.360871	-0.310203
C	-3.361011	1.507490	0.845884
C	-3.800161	-2.781371	-0.569162
C	4.398853	1.645713	-0.243411
C	4.021589	-0.477081	0.834615
C	5.694118	1.657542	0.249347
C	5.316876	-0.458689	1.322440
C	-2.213006	2.484198	0.821881
C	-5.076851	-2.217432	0.003255
C	6.156836	0.609360	1.032993
H	1.179352	-1.311617	0.192828
H	-4.306031	2.012083	0.655891
H	-3.433773	1.008321	1.813400
H	-4.007940	-3.428809	-1.418097
H	-3.257807	-3.365487	0.176295
H	4.059998	2.472646	-0.853064
H	3.375545	-1.313644	1.067675
H	-2.116628	2.969707	-0.148798
H	-2.396755	3.259362	1.566645
H	-1.264855	2.007119	1.073869
H	-4.906993	-1.643198	0.914522
H	-5.600013	-1.588824	-0.716929
H	-5.734468	-3.047695	0.261373
H	6.343877	2.491460	0.019899
H	5.670262	-1.279219	1.932468
H	7.166882	0.625772	1.420423

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	1.913869
P2	O3	1.634893
P2	O4	1.590517
P2	O5	1.584628
O3	C10	1.345484
O4	C12	1.444740
O5	C13	1.445715
O6	N7	1.360686
O6	C8	1.341958
N7	C10	1.299246
C8	C9	1.454183
C8	C11	1.358324
C9	C14	1.396166
C9	C15	1.396164
C10	C11	1.409840
C11	H21	1.075632
C12	H23	1.091124
C12	C18	1.507465
C12	H22	1.088014
C13	C19	1.508518
C13	H24	1.087676
C13	H25	1.091350
C14	H26	1.081812
C14	C16	1.385879
C15	C17	1.384225
C15	H27	1.082371
C16	H34	1.081782
C16	C20	1.388126
C17	H35	1.081797
C17	C20	1.389259
C18	H28	1.089599
C18	H29	1.090558
C18	H30	1.090914
C19	H31	1.090415
C19	H33	1.090148
C19	H32	1.089730
C20	H36	1.081926

Solvation input


CPCM Dielectric	-0.02598245Eh
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	-1600.37631634	Eh
Nuclear Repulsion	1874.58507484	Eh
Electronic Energy	-3474.96139117	Eh
One Electron Energy	-5923.11319894	Eh
Two Electron Energy	2448.15180777	Eh
Potential Energy	-3195.64989303	Eh
Kinetic Energy	1595.27357669	Eh
Virial Ratio	2.00319866
Dispersion correction	-0.016092313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.00696	6.94629	-0.06067
y	0.72512	-1.48509	-0.75998
z	7.40864	-6.13602	1.27261
μ [Debye]			3.77077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37631634	Eh
Final Single Point Energy	-1600.39240865
CPCM Dielectric	-0.02598245	Eh
Nuclear Repulsion	1874.58507484	Eh
Dispersion correction	-0.016092313	Eh

Report data

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