Isoxathion_CONF56_octanol

Title:	Isoxathion_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382778
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_CONF56_octanol
S	-2.228428	-1.140989	2.149133
P	-2.245973	-0.692171	0.293852
O	-0.827936	-0.822741	-0.521520
O	-2.748149	0.789279	0.024763
O	-3.023393	-1.660516	-0.699681
O	1.610180	1.231697	0.674578
N	0.300744	0.871047	0.585561
C	2.371698	0.401754	-0.048238
C	3.807140	0.637508	-0.066974
C	0.293937	-0.174434	-0.184427
C	1.580873	-0.537754	-0.629447
C	-2.739184	1.395683	-1.291125
C	-4.260756	-2.302103	-0.328434
C	4.390635	1.612681	0.743710
C	4.617028	-0.128546	-0.907023
C	5.761536	1.811632	0.711532
C	5.985853	0.075059	-0.932981
C	-3.881915	2.371828	-1.377237
C	-5.402589	-1.330197	-0.160316
C	6.562475	1.045233	-0.123470
H	1.855488	-1.362838	-1.264438
H	-1.780298	1.900400	-1.418515
H	-2.829513	0.634748	-2.068337
H	-4.461165	-2.997653	-1.141665
H	-4.101523	-2.884816	0.581289
H	3.785386	2.217833	1.405637
H	4.179323	-0.885361	-1.545451
H	-3.813859	3.142095	-0.608862
H	-3.851446	2.866444	-2.348700
H	-4.845915	1.870571	-1.286372
H	-5.544995	-0.717615	-1.051317
H	-6.320509	-1.896425	0.003629
H	-5.268085	-0.674715	0.700953
H	6.204797	2.569138	1.344364
H	6.603803	-0.524469	-1.588359
H	7.632747	1.203860	-0.144830

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	1.908877
P2	O3	1.640948
P2	O5	1.590340
P2	O4	1.587225
O3	C10	1.338855
O4	C12	1.448919
O5	C13	1.442403
O6	N7	1.361108
O6	C8	1.338349
N7	C10	1.298445
C8	C9	1.454794
C8	C11	1.358633
C9	C14	1.395936
C9	C15	1.395865
C10	C11	1.409343
C11	H21	1.076750
C12	H23	1.091439
C12	H22	1.091068
C12	C18	1.505360
C13	C19	1.508856
C13	H24	1.088714
C13	H25	1.092019
C14	C16	1.385636
C14	H26	1.081981
C15	C17	1.384128
C15	H27	1.082564
C16	H34	1.082022
C16	C20	1.387840
C17	H35	1.082043
C17	C20	1.388898
C18	H29	1.090557
C18	H28	1.090111
C18	H30	1.090326
C19	H33	1.090657
C19	H32	1.090903
C19	H31	1.090605
C20	H36	1.082174

Solvation input


CPCM Dielectric	-0.02748770Eh
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	-1600.38794833	Eh
Nuclear Repulsion	1850.46394844	Eh
Electronic Energy	-3450.85189677	Eh
One Electron Energy	-5875.07066797	Eh
Two Electron Energy	2424.21877119	Eh
Potential Energy	-3195.66849766	Eh
Kinetic Energy	1595.28054933	Eh
Virial Ratio	2.00320157
Dispersion correction	-0.015592653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.77916	10.20573	0.42656
y	4.38870	-4.61196	-0.22326
z	-10.66455	8.06211	-2.60244
μ [Debye]			6.72714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38794833	Eh
Final Single Point Energy	-1600.40354098
CPCM Dielectric	-0.0274877	Eh
Nuclear Repulsion	1850.46394844	Eh
Dispersion correction	-0.015592653	Eh

Report data

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