Isoxathion_CONF162_gas

Title:	Isoxathion_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382856
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_CONF162_gas
S	-4.064182	-0.517952	1.000067
P	-2.278312	-0.461609	0.343010
O	-1.187278	-0.286108	1.531976
O	-1.910281	0.689927	-0.701056
O	-1.703660	-1.748495	-0.399895
O	1.995321	0.803134	1.891908
N	0.718041	0.642010	2.321977
C	2.144462	0.297397	0.666211
C	3.457913	0.388749	0.045459
C	0.109198	0.031189	1.352456
C	0.961226	-0.224749	0.251825
C	-2.455701	2.014874	-0.579775
C	-2.537932	-2.613486	-1.181621
C	3.604446	0.093159	-1.309598
C	4.579604	0.769228	0.782094
C	4.845221	0.174061	-1.915915
C	5.819241	0.850307	0.169725
C	-3.585440	2.213903	-1.561830
C	-2.922508	-2.003879	-2.510542
C	5.957631	0.553753	-1.177925
H	0.734619	-0.728954	-0.669874
H	-2.798982	2.199940	0.440935
H	-1.627596	2.694632	-0.779916
H	-1.946656	-3.517209	-1.322871
H	-3.426036	-2.877078	-0.602998
H	2.741379	-0.190747	-1.897857
H	4.488599	0.999018	1.834864
H	-3.943001	3.242344	-1.505819
H	-3.259061	2.027349	-2.584819
H	-4.421599	1.554615	-1.331934
H	-3.462169	-2.743196	-3.102993
H	-3.577733	-1.142240	-2.384234
H	-2.045764	-1.692100	-3.077065
H	4.943922	-0.055534	-2.968453
H	6.682512	1.146017	0.750676
H	6.927734	0.618964	-1.652202

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	1.903741
P2	O3	1.623205
P2	O4	1.597359
P2	O5	1.593176
O3	C10	1.346757
O4	C12	1.437942
O5	C13	1.433637
O6	N7	1.357337
O6	C8	1.334296
N7	C10	1.297599
C8	C9	1.455621
C8	C11	1.358087
C9	C15	1.394843
C9	C14	1.394641
C10	C11	1.415219
C11	H21	1.074757
C12	H23	1.089901
C12	H22	1.092676
C12	C18	1.510084
C13	H24	1.089162
C13	H25	1.092252
C13	C19	1.511804
C14	C16	1.383361
C14	H26	1.082375
C15	H27	1.081393
C15	C17	1.385016
C16	H34	1.081800
C16	C20	1.387895
C17	H35	1.081751
C17	C20	1.386815
C18	H29	1.089877
C18	H28	1.090265
C18	H30	1.089346
C19	H33	1.089419
C19	H32	1.089814
C19	H31	1.090331
C20	H36	1.081800

Total SCF energy

	Value	Units
Total Energy	-1600.36646422	Eh
Nuclear Repulsion	1876.04356903	Eh
Electronic Energy	-3476.41003325	Eh
One Electron Energy	-5924.70370182	Eh
Two Electron Energy	2448.29366856	Eh
Potential Energy	-3195.68100299	Eh
Kinetic Energy	1595.31453877	Eh
Virial Ratio	2.00316673
Dispersion correction	-0.015990663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63762	2.43668	0.79907
y	1.79448	-1.87077	-0.07628
z	-20.19884	17.96570	-2.23313
μ [Debye]			6.03173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36646422	Eh
Final Single Point Energy	-1600.38245489
Nuclear Repulsion	1876.04356903	Eh
Dispersion correction	-0.015990663	Eh

Report data

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