Isoxathion_CONF73_octanol

Title:	Isoxathion_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382771
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_CONF73_octanol
S	-2.014442	-0.166654	2.370456
P	-2.388395	-0.633219	0.551727
O	-1.181472	-1.401077	-0.250637
O	-2.729516	0.560200	-0.438458
O	-3.537537	-1.703329	0.394900
O	1.529166	0.172346	-1.548620
N	0.268559	-0.323420	-1.650791
C	2.002124	-0.000680	-0.307494
C	3.352434	0.455601	-0.018581
C	-0.001208	-0.792951	-0.470586
C	1.055955	-0.621727	0.444746
C	-2.757108	1.958831	-0.084492
C	-3.828455	-2.519843	-0.765771
C	4.162130	1.008532	-1.012174
C	3.853339	0.325441	1.278084
C	5.451450	1.415897	-0.708288
C	5.142323	0.733111	1.573751
C	-1.423529	2.614973	-0.330675
C	-4.214856	-1.734412	-1.994405
C	5.946405	1.278798	0.581135
H	1.098073	-0.927780	1.475563
H	-3.532270	2.394161	-0.713939
H	-3.067121	2.070025	0.955745
H	-2.977955	-3.173333	-0.963434
H	-4.657270	-3.146013	-0.440028
H	3.798760	1.122500	-2.024987
H	3.235492	-0.094839	2.061440
H	-1.510699	3.681616	-0.118375
H	-0.646656	2.209715	0.319102
H	-1.106625	2.505825	-1.368031
H	-3.378896	-1.184523	-2.424939
H	-4.561999	-2.441269	-2.749573
H	-5.031144	-1.041193	-1.792123
H	6.073039	1.839911	-1.485914
H	5.519436	0.624561	2.582182
H	6.955615	1.594110	0.812033

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	1.914497
P2	O4	1.587791
P2	O5	1.578055
P2	O3	1.640139
O3	C10	1.345815
O4	C12	1.442991
O5	C13	1.448615
O6	C8	1.339411
O6	N7	1.358438
N7	C10	1.298506
C8	C9	1.454304
C8	C11	1.358970
C9	C14	1.395911
C9	C15	1.396133
C10	C11	1.408809
C11	H21	1.076116
C12	H23	1.091130
C12	C18	1.506506
C12	H22	1.089308
C13	H24	1.090628
C13	H25	1.088638
C13	C19	1.508559
C14	C16	1.385871
C14	H26	1.082043
C15	H27	1.082597
C15	C17	1.383869
C16	C20	1.387944
C16	H34	1.082064
C17	C20	1.389104
C17	H35	1.082095
C18	H29	1.090860
C18	H28	1.091053
C18	H30	1.090160
C19	H31	1.089296
C19	H33	1.089861
C19	H32	1.091070
C20	H36	1.082239

Solvation input


CPCM Dielectric	-0.02236596Eh
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	-1600.38513539	Eh
Nuclear Repulsion	1893.17169141	Eh
Electronic Energy	-3493.55682679	Eh
One Electron Energy	-5960.09604099	Eh
Two Electron Energy	2466.53921419	Eh
Potential Energy	-3195.65364298	Eh
Kinetic Energy	1595.26850760	Eh
Virial Ratio	2.00320738
Dispersion correction	-0.016844357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07805	1.71519	0.63714
y	6.72941	-6.33294	0.39646
z	-6.68643	6.27746	-0.40897
μ [Debye]			2.17228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38513539	Eh
Final Single Point Energy	-1600.40197974
CPCM Dielectric	-0.02236596	Eh
Nuclear Repulsion	1893.17169141	Eh
Dispersion correction	-0.016844357	Eh

Report data

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