Isoxathion_CONF93_octanol

Title:	Isoxathion_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382765
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_CONF93_octanol
S	-1.793346	-0.582299	1.846627
P	-2.180595	-0.089129	0.034876
O	-1.128639	0.959038	-0.646528
O	-3.529722	0.684852	-0.261260
O	-2.175616	-1.235600	-1.059672
O	2.029800	0.233817	-1.644830
N	0.700685	0.381568	-1.882130
C	2.300983	0.448144	-0.351241
C	3.685390	0.355794	0.084162
C	0.188202	0.686464	-0.729022
C	1.147046	0.744438	0.301595
C	-4.101802	1.646420	0.655925
C	-2.621745	-2.581685	-0.780172
C	4.732199	0.276819	-0.835638
C	3.972432	0.363106	1.450214
C	6.042494	0.212450	-0.389193
C	5.283649	0.300421	1.888491
C	-5.287130	1.049750	1.369278
C	-4.115267	-2.671528	-0.589141
C	6.322986	0.225238	0.970181
H	0.996613	0.989809	1.338329
H	-3.348982	1.992616	1.367099
H	-4.393763	2.497923	0.042292
H	-2.303648	-3.159207	-1.646291
H	-2.087187	-2.961951	0.092621
H	4.535646	0.274074	-1.899749
H	3.169353	0.411244	2.174849
H	-6.042206	0.697340	0.665386
H	-4.993233	0.220076	2.012895
H	-5.747591	1.812613	1.998642
H	-4.656850	-2.260818	-1.441330
H	-4.392534	-3.722158	-0.492312
H	-4.449295	-2.163887	0.316666
H	6.848351	0.156165	-1.109258
H	5.493928	0.306702	2.949902
H	7.348250	0.178867	1.313422

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	1.917191
P2	O3	1.633884
P2	O4	1.583315
P2	O5	1.585073
O3	C10	1.347283
O4	C12	1.446761
O5	C13	1.445371
O6	C8	1.338973
O6	N7	1.358193
N7	C10	1.298175
C8	C11	1.358512
C8	C9	1.454196
C9	C15	1.395903
C9	C14	1.395736
C10	C11	1.408870
C11	H21	1.075943
C12	H22	1.091952
C12	H23	1.089424
C12	C18	1.506615
C13	C19	1.508368
C13	H24	1.088522
C13	H25	1.091843
C14	C16	1.385760
C14	H26	1.082115
C15	H27	1.082751
C15	C17	1.383946
C16	C20	1.388070
C16	H34	1.082159
C17	H35	1.082058
C17	C20	1.388945
C18	H29	1.090402
C18	H30	1.090909
C18	H28	1.090778
C19	H33	1.090761
C19	H32	1.090906
C19	H31	1.090055
C20	H36	1.082188

Solvation input


CPCM Dielectric	-0.02325070Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38685644	Eh
Nuclear Repulsion	1858.31903317	Eh
Electronic Energy	-3458.70588961	Eh
One Electron Energy	-5890.59624850	Eh
Two Electron Energy	2431.89035889	Eh
Potential Energy	-3195.67150812	Eh
Kinetic Energy	1595.28465167	Eh
Virial Ratio	2.00319830
Dispersion correction	-0.015394147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.42942	11.26366	-0.16576
y	-4.42498	4.40275	-0.02222
z	6.13595	-4.87055	1.26540
μ [Debye]			3.24436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38685644	Eh
Final Single Point Energy	-1600.40225059
CPCM Dielectric	-0.0232507	Eh
Nuclear Repulsion	1858.31903317	Eh
Dispersion correction	-0.015394147	Eh

Report data

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