Isoxathion_CONF147_water

Title:	Isoxathion_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382745
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_CONF147_water
S	-1.769514	-0.905816	1.825376
P	-2.384056	-0.511155	0.054953
O	-1.221613	-0.525025	-1.104424
O	-3.141195	0.858609	-0.187882
O	-3.417823	-1.500291	-0.622465
O	1.625019	1.305305	-1.344234
N	0.326473	1.053666	-1.663316
C	2.066541	0.414243	-0.442078
C	3.439789	0.529860	0.023992
C	0.003894	0.014492	-0.953044
C	1.061670	-0.450961	-0.147006
C	-3.164165	1.946748	0.764834
C	-3.127179	-2.911011	-0.764874
C	4.284925	1.542182	-0.434197
C	3.919197	-0.388933	0.959765
C	5.582798	1.632332	0.044721
C	5.216083	-0.292219	1.433682
C	-1.915739	2.787677	0.692807
C	-4.422551	-3.673433	-0.704484
C	6.051771	0.720265	0.980174
H	1.067931	-1.291107	0.524834
H	-4.044475	2.527238	0.496260
H	-3.315741	1.547482	1.768374
H	-2.622775	-3.057145	-1.720412
H	-2.452127	-3.234138	0.030645
H	3.940280	2.267609	-1.158994
H	3.278522	-1.181520	1.324070
H	-1.758834	3.191882	-0.306820
H	-2.019023	3.627699	1.380627
H	-1.029084	2.225475	0.988695
H	-5.106279	-3.369173	-1.496705
H	-4.213512	-4.735086	-0.833347
H	-4.917474	-3.542388	0.257307
H	6.229622	2.421361	-0.314943
H	5.574975	-1.009331	2.159705
H	7.064979	0.795344	1.352428

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	1.915155
P2	O3	1.641835
P2	O4	1.583819
P2	O5	1.583022
O3	C10	1.347539
O4	C12	1.446458
O5	C13	1.447372
O6	N7	1.360646
O6	C8	1.342691
N7	C10	1.299395
C8	C9	1.454785
C8	C11	1.358459
C9	C14	1.396062
C9	C15	1.396311
C10	C11	1.408983
C11	H21	1.075757
C12	C18	1.506956
C12	H23	1.090633
C12	H22	1.088139
C13	C19	1.504301
C13	H24	1.090335
C13	H25	1.092226
C14	H26	1.081830
C14	C16	1.386349
C15	C17	1.384147
C15	H27	1.082302
C16	H34	1.081807
C16	C20	1.388119
C17	H35	1.081740
C17	C20	1.388945
C18	H30	1.090769
C18	H29	1.090597
C18	H28	1.089612
C19	H33	1.089570
C19	H31	1.089804
C19	H32	1.089683
C20	H36	1.082035

Solvation input


CPCM Dielectric	-0.02605372Eh
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	-1600.37822601	Eh
Nuclear Repulsion	1868.97308106	Eh
Electronic Energy	-3469.35130707	Eh
One Electron Energy	-5911.75879190	Eh
Two Electron Energy	2442.40748483	Eh
Potential Energy	-3195.64474537	Eh
Kinetic Energy	1595.26651936	Eh
Virial Ratio	2.00320430
Dispersion correction	-0.015622072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93339	2.78680	0.85341
y	-1.77781	1.01371	-0.76410
z	3.71275	-2.85659	0.85616
μ [Debye]			3.63501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37822601	Eh
Final Single Point Energy	-1600.39384808
CPCM Dielectric	-0.02605372	Eh
Nuclear Repulsion	1868.97308106	Eh
Dispersion correction	-0.015622072	Eh

Report data

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