Isoxathion_CONF26_gas

Title:	Isoxathion_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382847
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_CONF26_gas
S	-1.754109	-0.954881	2.193598
P	-2.338467	-0.486492	0.441711
O	-1.264751	-0.788231	-0.766921
O	-2.699772	1.041931	0.253239
O	-3.591753	-1.261025	-0.162051
O	1.497208	1.072600	-1.401340
N	0.193542	0.758931	-1.599144
C	2.028664	0.294829	-0.452604
C	3.433645	0.488303	-0.127520
C	-0.049139	-0.210927	-0.771347
C	1.077640	-0.562417	0.002196
C	-3.189436	1.605326	-0.979842
C	-3.937238	-2.593800	0.240265
C	4.017264	-0.260874	0.893799
C	4.216468	1.405969	-0.828213
C	5.356279	-0.103364	1.202584
C	5.556225	1.560496	-0.513832
C	-2.631423	2.998607	-1.126327
C	-2.987245	-3.633835	-0.307941
C	6.131511	0.807172	0.498281
H	1.140575	-1.320656	0.761551
H	-2.895189	0.992037	-1.833607
H	-4.279530	1.613769	-0.929989
H	-3.975860	-2.642240	1.330683
H	-4.945455	-2.745891	-0.142222
H	3.422243	-0.970829	1.453413
H	3.784385	1.999380	-1.622176
H	-2.903287	3.628783	-0.280411
H	-1.546888	2.973247	-1.216405
H	-3.034291	3.455655	-2.030671
H	-1.991394	-3.534137	0.122973
H	-3.357077	-4.627291	-0.052646
H	-2.906022	-3.571388	-1.392202
H	5.795694	-0.692983	1.995889
H	6.153956	2.274139	-1.064855
H	7.179438	0.928758	0.737909

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	1.905248
P2	O3	1.644598
P2	O4	1.581815
P2	O5	1.592217
O3	C10	1.345738
O4	C12	1.441414
O5	C13	1.434401
O6	N7	1.355382
O6	C8	1.336964
N7	C10	1.297986
C8	C9	1.455020
C8	C11	1.358735
C9	C15	1.394953
C9	C14	1.394622
C10	C11	1.411221
C11	H21	1.074945
C12	H23	1.091266
C12	C18	1.508001
C12	H22	1.091613
C13	H24	1.092177
C13	C19	1.511519
C13	H25	1.089004
C14	C16	1.383155
C14	H26	1.082245
C15	C17	1.384797
C15	H27	1.081300
C16	H34	1.081697
C16	C20	1.387841
C17	C20	1.386659
C17	H35	1.081756
C18	H29	1.088565
C18	H30	1.090428
C18	H28	1.089314
C19	H32	1.090370
C19	H33	1.089091
C19	H31	1.089654
C20	H36	1.081830

Total SCF energy

	Value	Units
Total Energy	-1600.36906277	Eh
Nuclear Repulsion	1876.26055875	Eh
Electronic Energy	-3476.62962152	Eh
One Electron Energy	-5925.62685389	Eh
Two Electron Energy	2448.99723236	Eh
Potential Energy	-3195.68619396	Eh
Kinetic Energy	1595.31713119	Eh
Virial Ratio	2.00316673
Dispersion correction	-0.015866602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09170	2.36918	0.27748
y	-0.96970	0.50784	-0.46186
z	-4.26356	3.88513	-0.37844
μ [Debye]			1.67359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36906277	Eh
Final Single Point Energy	-1600.38492937
Nuclear Repulsion	1876.26055875	Eh
Dispersion correction	-0.015866602	Eh

Report data

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