Isoxathion_CONF122_water

Title:	Isoxathion_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382756
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_CONF122_water
S	-1.675886	-0.511512	1.823219
P	-2.331940	-0.054886	0.083071
O	-1.248816	0.557494	-0.976325
O	-3.350960	1.151269	-0.058877
O	-3.047950	-1.221424	-0.727455
O	1.972226	-0.229544	-1.675358
N	0.644919	-0.211936	-1.973376
C	2.186950	0.311532	-0.465634
C	3.553791	0.360663	0.027634
C	0.079291	0.339445	-0.942530
C	0.998591	0.705704	0.060598
C	-4.586572	1.165833	0.695535
C	-2.806359	-2.625520	-0.489261
C	4.627625	-0.050589	-0.763839
C	3.793542	0.813062	1.326427
C	5.916608	-0.014732	-0.255814
C	5.083708	0.846520	1.826762
C	-5.082188	2.585047	0.761671
C	-1.456627	-3.073985	-0.988298
C	6.149116	0.430142	1.038357
H	0.802596	1.187401	1.002176
H	-5.306577	0.515965	0.196769
H	-4.407457	0.772197	1.698389
H	-2.922363	-2.832450	0.575760
H	-3.608026	-3.133830	-1.021215
H	4.469869	-0.399610	-1.775558
H	2.970921	1.133838	1.952461
H	-5.278114	2.991579	-0.230330
H	-6.017361	2.606205	1.320977
H	-4.371013	3.232881	1.273679
H	-1.321578	-2.846696	-2.045398
H	-0.641122	-2.621716	-0.422883
H	-1.379278	-4.154871	-0.865800
H	6.742332	-0.337890	-0.875420
H	5.257184	1.195366	2.835930
H	7.156622	0.452209	1.432027

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	1.914949
P2	O5	1.590734
P2	O4	1.585358
P2	O3	1.634162
O3	C10	1.346312
O4	C12	1.447787
O5	C13	1.444503
O6	N7	1.360466
O6	C8	1.342498
N7	C10	1.298691
C8	C9	1.453954
C8	C11	1.358120
C9	C15	1.396069
C9	C14	1.395950
C10	C11	1.409086
C11	H21	1.075646
C12	H22	1.090643
C12	C18	1.504718
C12	H23	1.092130
C13	H24	1.091122
C13	C19	1.507294
C13	H25	1.088129
C14	C16	1.385948
C14	H26	1.081794
C15	C17	1.384190
C15	H27	1.082368
C16	H34	1.081741
C16	C20	1.388111
C17	H35	1.081761
C17	C20	1.389261
C18	H29	1.089871
C18	H30	1.089776
C18	H28	1.089826
C19	H32	1.090546
C19	H33	1.090552
C19	H31	1.089660
C20	H36	1.081911

Solvation input


CPCM Dielectric	-0.02589792Eh
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	-1600.37736332	Eh
Nuclear Repulsion	1863.41373722	Eh
Electronic Energy	-3463.79110054	Eh
One Electron Energy	-5900.77452770	Eh
Two Electron Energy	2436.98342716	Eh
Potential Energy	-3195.64872276	Eh
Kinetic Energy	1595.27135944	Eh
Virial Ratio	2.00320071
Dispersion correction	-0.015402155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58940	5.36278	-0.22662
y	-2.14003	1.99225	-0.14778
z	4.30340	-3.00579	1.29761
μ [Debye]			3.36919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37736332	Eh
Final Single Point Energy	-1600.39276548
CPCM Dielectric	-0.02589792	Eh
Nuclear Repulsion	1863.41373722	Eh
Dispersion correction	-0.015402155	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License