Isoxathion_CONF74_gas

Title:	Isoxathion_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382830
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_CONF74_gas
S	-4.083891	-0.173971	0.948847
P	-2.327571	0.006047	0.235090
O	-1.175429	-0.013298	1.382034
O	-1.969643	1.370677	-0.512660
O	-1.832944	-1.086208	-0.818890
O	2.067409	-0.987213	1.246157
N	0.788174	-1.123788	1.678008
C	2.170526	0.045857	0.406591
C	3.479188	0.340216	-0.157154
C	0.133620	-0.163846	1.100783
C	0.953144	0.630588	0.267632
C	-2.970145	2.147182	-1.185163
C	-2.333707	-2.433722	-0.810492
C	4.638926	-0.215584	0.381947
C	3.580630	1.193723	-1.255140
C	5.873712	0.085601	-0.167943
C	4.816697	1.491710	-1.800040
C	-3.427397	1.513288	-2.478704
C	-1.877251	-3.232976	0.388897
C	5.967769	0.938179	-1.257660
H	0.677020	1.495076	-0.308063
H	-3.815371	2.306024	-0.512012
H	-2.498097	3.111800	-1.367502
H	-3.424597	-2.407884	-0.864078
H	-1.958539	-2.868991	-1.735721
H	4.581138	-0.876299	1.236132
H	2.686759	1.616414	-1.695438
H	-4.101765	2.195856	-2.996532
H	-2.588060	1.300701	-3.139615
H	-3.973553	0.587296	-2.299179
H	-0.793399	-3.226362	0.493579
H	-2.314655	-2.858323	1.313965
H	-2.200897	-4.267580	0.269384
H	6.768015	-0.347131	0.259852
H	4.881090	2.152338	-2.654169
H	6.934528	1.169103	-1.684551

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	1.904341
P2	O4	1.596702
P2	O5	1.596418
P2	O3	1.625819
O3	C10	1.347359
O4	C12	1.433954
O5	C13	1.437577
O6	N7	1.357052
O6	C8	1.335192
N7	C10	1.297350
C8	C9	1.455009
C8	C11	1.357659
C9	C15	1.394395
C9	C14	1.394466
C10	C11	1.413112
C11	H21	1.074713
C12	H23	1.089296
C12	H22	1.092140
C12	C18	1.511340
C13	H25	1.089155
C13	H24	1.092511
C13	C19	1.511851
C14	C16	1.384842
C14	H26	1.081442
C15	H27	1.082375
C15	C17	1.383320
C16	H34	1.081685
C16	C20	1.386802
C17	C20	1.387638
C17	H35	1.081717
C18	H29	1.089258
C18	H28	1.090329
C18	H30	1.089943
C19	H31	1.088916
C19	H33	1.090612
C19	H32	1.089696
C20	H36	1.081751

Total SCF energy

	Value	Units
Total Energy	-1600.36709178	Eh
Nuclear Repulsion	1887.25552941	Eh
Electronic Energy	-3487.62262118	Eh
One Electron Energy	-5947.35988367	Eh
Two Electron Energy	2459.73726249	Eh
Potential Energy	-3195.69420054	Eh
Kinetic Energy	1595.32710877	Eh
Virial Ratio	2.00315922
Dispersion correction	-0.016242383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52015	0.32458	0.84474
y	-0.63424	1.26199	0.62775
z	-14.34843	12.52710	-1.82133
μ [Debye]			5.34679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36709178	Eh
Final Single Point Energy	-1600.38333416
Nuclear Repulsion	1887.25552941	Eh
Dispersion correction	-0.016242383	Eh

Report data

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