Isoxathion_CONF135_water

Title:	Isoxathion_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382750
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_CONF135_water
S	-1.870354	0.630618	2.083447
P	-2.302009	-0.112895	0.376456
O	-1.414396	0.505544	-0.864549
O	-3.750832	0.115901	-0.217656
O	-2.101869	-1.677776	0.296417
O	1.809200	1.423354	-1.348482
N	0.470068	1.534150	-1.579806
C	2.046096	0.471602	-0.434542
C	3.425056	0.205929	-0.057065
C	-0.078171	0.643901	-0.808613
C	0.866367	-0.074612	-0.043639
C	-4.388329	1.419086	-0.193921
C	-2.365570	-2.493034	-0.879542
C	4.492848	0.724232	-0.791688
C	3.683778	-0.589770	1.060682
C	5.795765	0.441195	-0.413276
C	4.987749	-0.867429	1.432845
C	-5.416463	1.480928	0.904297
C	-1.117631	-2.725184	-1.691848
C	6.047875	-0.353429	0.696767
H	0.703601	-0.873181	0.659359
H	-3.641954	2.207138	-0.078438
H	-4.844494	1.536967	-1.175108
H	-2.747427	-3.430755	-0.481030
H	-3.153535	-2.043681	-1.483915
H	4.317770	1.338718	-1.664725
H	2.865378	-0.988230	1.646599
H	-6.171195	0.703067	0.790146
H	-4.957149	1.383701	1.887590
H	-5.921390	2.446203	0.862648
H	-0.311939	-3.138492	-1.085711
H	-1.349541	-3.449459	-2.473536
H	-0.763118	-1.819509	-2.181837
H	6.617681	0.842390	-0.990924
H	5.176487	-1.483272	2.301918
H	7.066846	-0.570639	0.988487

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	1.911271
P2	O3	1.646334
P2	O5	1.579657
P2	O4	1.582531
O3	C10	1.344533
O4	C12	1.450950
O5	C13	1.455013
O6	N7	1.363474
O6	C8	1.340611
N7	C10	1.299172
C8	C9	1.454167
C8	C11	1.357540
C9	C14	1.395883
C9	C15	1.396221
C10	C11	1.411948
C11	H21	1.076295
C12	H22	1.091530
C12	H23	1.088444
C12	C18	1.505645
C13	H24	1.088093
C13	C19	1.507012
C13	H25	1.089988
C14	C16	1.385965
C14	H26	1.081868
C15	C17	1.384175
C15	H27	1.082519
C16	H34	1.081749
C16	C20	1.388230
C17	H35	1.081745
C17	C20	1.389199
C18	H30	1.090157
C18	H29	1.089627
C18	H28	1.089825
C19	H31	1.089663
C19	H33	1.089044
C19	H32	1.090593
C20	H36	1.081935

Solvation input


CPCM Dielectric	-0.02864150Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37900229	Eh
Nuclear Repulsion	1877.67890700	Eh
Electronic Energy	-3478.05790930	Eh
One Electron Energy	-5928.86570160	Eh
Two Electron Energy	2450.80779230	Eh
Potential Energy	-3195.63609373	Eh
Kinetic Energy	1595.25709143	Eh
Virial Ratio	2.00321071
Dispersion correction	-0.016260257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.49572	4.43017	-0.06555
y	-7.51457	5.76608	-1.74848
z	-2.98963	2.40715	-0.58248
μ [Debye]			4.68738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37900229	Eh
Final Single Point Energy	-1600.39526255
CPCM Dielectric	-0.0286415	Eh
Nuclear Repulsion	1877.678907	Eh
Dispersion correction	-0.016260257	Eh

Report data

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