Isoxathion_CONF73_gas

Title:	Isoxathion_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382831
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_CONF73_gas
S	-2.023389	-0.210931	2.383031
P	-2.415396	-0.645457	0.567336
O	-1.241579	-1.445015	-0.253872
O	-2.727740	0.579520	-0.404336
O	-3.607910	-1.662904	0.364775
O	1.518615	-0.000152	-1.588689
N	0.262394	-0.499901	-1.690905
C	1.951134	-0.064186	-0.325235
C	3.285918	0.439436	-0.039686
C	-0.048977	-0.868995	-0.486944
C	0.980834	-0.620712	0.446433
C	-2.618798	1.959968	-0.032527
C	-3.857043	-2.480591	-0.791098
C	4.083350	0.982094	-1.047534
C	3.781482	0.384997	1.262841
C	5.349669	1.458239	-0.751577
C	5.047338	0.861741	1.552560
C	-1.212017	2.482402	-0.206035
C	-4.172006	-1.698852	-2.046522
C	5.836218	1.400769	0.545826
H	0.970577	-0.824898	1.502294
H	-3.313695	2.481876	-0.689773
H	-2.958303	2.092097	0.996799
H	-3.010538	-3.149890	-0.951904
H	-4.710266	-3.092283	-0.501130
H	3.719101	1.033873	-2.064319
H	3.175155	-0.031483	2.056822
H	-1.200427	3.557927	-0.026207
H	-0.527113	2.021822	0.505892
H	-0.842417	2.302906	-1.214915
H	-3.308720	-1.155040	-2.426309
H	-4.486363	-2.399404	-2.821522
H	-4.985652	-0.993022	-1.884354
H	5.959468	1.876760	-1.540924
H	5.418673	0.813198	2.567350
H	6.826168	1.774142	0.772424

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	1.907677
P2	O4	1.594451
P2	O5	1.580607
P2	O3	1.640586
O3	C10	1.344775
O4	C12	1.433788
O5	C13	1.437610
O6	C8	1.336970
O6	N7	1.355835
N7	C10	1.297191
C8	C9	1.454930
C8	C11	1.358924
C9	C14	1.395039
C9	C15	1.394677
C10	C11	1.411860
C11	H21	1.075472
C12	H23	1.091895
C12	C18	1.510654
C12	H22	1.089606
C13	H24	1.091050
C13	H25	1.089146
C13	C19	1.512087
C14	C16	1.384871
C14	H26	1.081300
C15	H27	1.082356
C15	C17	1.383334
C16	C20	1.386826
C16	H34	1.081704
C17	C20	1.387947
C17	H35	1.081686
C18	H29	1.089985
C18	H30	1.089340
C18	H28	1.090517
C19	H31	1.088684
C19	H33	1.089272
C19	H32	1.090971
C20	H36	1.082014

Total SCF energy

	Value	Units
Total Energy	-1600.36582103	Eh
Nuclear Repulsion	1902.45176176	Eh
Electronic Energy	-3502.81758279	Eh
One Electron Energy	-5977.88329830	Eh
Two Electron Energy	2475.06571551	Eh
Potential Energy	-3195.67706783	Eh
Kinetic Energy	1595.31124680	Eh
Virial Ratio	2.00316839
Dispersion correction	-0.017215310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25883	0.79843	0.53960
y	7.22781	-6.79366	0.43415
z	-6.49216	6.13077	-0.36140
μ [Debye]			1.98564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36582103	Eh
Final Single Point Energy	-1600.38303634
Nuclear Repulsion	1902.45176176	Eh
Dispersion correction	-0.017215310	Eh

Report data

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