Isoxathion_CONF124_gas

Title:	Isoxathion_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382864
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_CONF124_gas
S	-4.017947	0.168194	1.592124
P	-2.386752	-0.096318	0.647795
O	-1.191021	0.867051	1.205217
O	-2.391151	0.160430	-0.924231
O	-1.678555	-1.520947	0.729737
O	1.484322	1.613330	-0.754372
N	0.176999	1.740470	-0.421894
C	2.093445	0.746190	0.061253
C	3.507067	0.484689	-0.164317
C	0.005764	0.948508	0.591695
C	1.190338	0.274741	0.959600
C	-2.982327	1.356430	-1.460387
C	-2.427843	-2.729171	0.914853
C	4.259758	-0.151798	0.821891
C	4.125548	0.856115	-1.358400
C	5.602293	-0.416658	0.617327
C	5.469569	0.589259	-1.557486
C	-2.567634	1.474201	-2.904762
C	-3.216786	-3.116577	-0.315209
C	6.211504	-0.047551	-0.573571
H	1.320959	-0.447593	1.745455
H	-4.067159	1.288718	-1.353536
H	-2.641618	2.229267	-0.898997
H	-1.680900	-3.484916	1.154480
H	-3.086847	-2.616719	1.778773
H	3.798269	-0.429065	1.760921
H	3.557812	1.347604	-2.136766
H	-2.889899	0.610331	-3.485536
H	-3.024075	2.362217	-3.341703
H	-1.486562	1.572469	-2.988009
H	-3.666111	-4.098013	-0.162543
H	-4.024253	-2.411414	-0.510226
H	-2.579295	-3.168970	-1.196671
H	6.176466	-0.907189	1.391901
H	5.938750	0.879293	-2.488094
H	7.261520	-0.253772	-0.732570

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	1.903292
P2	O3	1.633576
P2	O4	1.592861
P2	O5	1.593055
O3	C10	1.347345
O4	C12	1.437835
O5	C13	1.433703
O6	N7	1.354917
O6	C8	1.337238
N7	C10	1.297647
C8	C9	1.455195
C8	C11	1.358269
C9	C15	1.395102
C9	C14	1.394369
C10	C11	1.411571
C11	H21	1.075359
C12	H23	1.092285
C12	H22	1.092182
C12	C18	1.507335
C13	H24	1.089264
C13	H25	1.092378
C13	C19	1.511809
C14	C16	1.383618
C14	H26	1.082417
C15	C17	1.384644
C15	H27	1.081545
C16	C20	1.387666
C16	H34	1.081786
C17	H35	1.081796
C17	C20	1.387113
C18	H30	1.088716
C18	H29	1.089875
C18	H28	1.089690
C19	H33	1.089089
C19	H32	1.089628
C19	H31	1.090145
C20	H36	1.081823

Total SCF energy

	Value	Units
Total Energy	-1600.36848230	Eh
Nuclear Repulsion	1873.17763313	Eh
Electronic Energy	-3473.54611543	Eh
One Electron Energy	-5919.40574832	Eh
Two Electron Energy	2445.85963289	Eh
Potential Energy	-3195.68999566	Eh
Kinetic Energy	1595.32151335	Eh
Virial Ratio	2.00316361
Dispersion correction	-0.015571998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.45327	-0.10931	1.34396
y	-8.77730	7.65897	-1.11833
z	-11.61669	11.07148	-0.54521
μ [Debye]			4.65513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3684823	Eh
Final Single Point Energy	-1600.3840543
Nuclear Repulsion	1873.17763313	Eh
Dispersion correction	-0.015571998	Eh

Report data

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