Isoxathion_CONF3_gas

Title:	Isoxathion_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382845
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_CONF3_gas
S	-2.793345	-0.520251	1.728926
P	-2.521455	-0.153284	-0.123972
O	-1.164784	0.680460	-0.519196
O	-3.581440	0.802968	-0.828094
O	-2.429904	-1.361496	-1.144232
O	1.715045	-0.974648	0.235979
N	0.361552	-0.948652	0.116113
C	2.234894	0.211147	-0.088115
C	3.680826	0.359864	-0.018426
C	0.079886	0.254682	-0.277550
C	1.230714	1.059140	-0.430978
C	-4.320602	1.798283	-0.113025
C	-2.917395	-2.679209	-0.841100
C	4.267905	1.578191	-0.358247
C	4.496813	-0.697479	0.383283
C	5.640382	1.737457	-0.298242
C	5.870536	-0.532762	0.441468
C	-3.474645	2.992315	0.267389
C	-1.810959	-3.573235	-0.336480
C	6.447248	0.681871	0.102370
H	1.278379	2.086946	-0.743755
H	-5.121220	2.089052	-0.792318
H	-4.773846	1.349024	0.773726
H	-3.728116	-2.623311	-0.110975
H	-3.334533	-3.051656	-1.776645
H	3.650032	2.408863	-0.673515
H	4.062857	-1.650512	0.652338
H	-2.720068	2.728086	1.007894
H	-2.976943	3.421106	-0.601650
H	-4.111434	3.761005	0.706208
H	-2.203420	-4.580718	-0.191406
H	-0.987232	-3.626225	-1.046656
H	-1.417971	-3.215970	0.613125
H	6.081865	2.688013	-0.565782
H	6.493224	-1.359717	0.755134
H	7.520783	0.806065	0.149465

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	1.908355
P2	O3	1.640697
P2	O5	1.584010
P2	O4	1.591783
O3	C10	1.337491
O4	C12	1.431201
O5	C13	1.437325
O6	C8	1.334687
O6	N7	1.359039
N7	C10	1.297042
C8	C9	1.455229
C8	C11	1.358317
C9	C14	1.394439
C9	C15	1.394697
C10	C11	1.412479
C11	H21	1.075401
C12	C18	1.511976
C12	H22	1.089484
C12	H23	1.092516
C13	H25	1.089938
C13	C19	1.509346
C13	H24	1.092463
C14	C16	1.382989
C14	H26	1.082209
C15	C17	1.384786
C15	H27	1.081194
C16	C20	1.387726
C16	H34	1.081685
C17	H35	1.081657
C17	C20	1.386693
C18	H30	1.090388
C18	H28	1.089748
C18	H29	1.089402
C19	H32	1.088891
C19	H31	1.090914
C19	H33	1.088038
C20	H36	1.081721

Total SCF energy

	Value	Units
Total Energy	-1600.36830384	Eh
Nuclear Repulsion	1865.76406074	Eh
Electronic Energy	-3466.13236458	Eh
One Electron Energy	-5904.99745382	Eh
Two Electron Energy	2438.86508924	Eh
Potential Energy	-3195.69905394	Eh
Kinetic Energy	1595.33075010	Eh
Virial Ratio	2.00315769
Dispersion correction	-0.015271392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12048	0.72237	0.60189
y	1.68568	-0.93305	0.75263
z	-1.54198	0.94016	-0.60182
μ [Debye]			2.88794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36830384	Eh
Final Single Point Energy	-1600.38357523
Nuclear Repulsion	1865.76406074	Eh
Dispersion correction	-0.015271392	Eh

Report data

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