Isoxathion_CONF50_octanol

Title:	Isoxathion_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382782
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_CONF50_octanol
S	-1.893123	-0.141987	1.941398
P	-2.145231	-0.287072	0.048941
O	-1.009993	-1.138138	-0.759273
O	-2.130976	1.048477	-0.806069
O	-3.440993	-1.028826	-0.474559
O	2.355815	-1.367079	-0.961212
N	1.094512	-1.830909	-1.174284
C	2.319026	-0.193635	-0.322617
C	3.583354	0.448532	0.003401
C	0.312557	-0.928190	-0.663889
C	1.024095	0.154418	-0.100649
C	-2.670295	2.294977	-0.315543
C	-3.991110	-2.217359	0.136411
C	3.581739	1.606021	0.783720
C	4.799450	-0.075249	-0.438975
C	4.773590	2.224261	1.119926
C	5.989016	0.549064	-0.098204
C	-4.174856	2.275130	-0.214926
C	-5.491835	-2.102390	0.148504
C	5.981426	1.697205	0.681469
H	0.645156	1.038344	0.382279
H	-2.210538	2.530207	0.646510
H	-2.336602	3.037630	-1.038003
H	-3.659068	-3.073041	-0.452454
H	-3.602501	-2.331596	1.150363
H	2.648187	2.023950	1.138255
H	4.829697	-0.968008	-1.049640
H	-4.637482	1.987588	-1.159104
H	-4.528952	1.604318	0.568716
H	-4.522342	3.278298	0.035104
H	-5.895627	-1.984278	-0.857339
H	-5.915277	-3.013075	0.573009
H	-5.822290	-1.262652	0.760112
H	4.759085	3.118342	1.729284
H	6.926530	0.134177	-0.444396
H	6.913098	2.179389	0.947518

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	1.914681
P2	O3	1.632877
P2	O5	1.582166
P2	O4	1.585855
O3	C10	1.342503
O4	C12	1.444037
O5	C13	1.445173
O6	N7	1.360670
O6	C8	1.336461
N7	C10	1.298791
C8	C9	1.455057
C8	C11	1.359138
C9	C14	1.395952
C9	C15	1.396042
C10	C11	1.412645
C11	H21	1.076169
C12	C18	1.508052
C12	H23	1.088500
C12	H22	1.091905
C13	C19	1.505171
C13	H25	1.091863
C13	H24	1.090507
C14	H26	1.082534
C14	C16	1.384111
C15	H27	1.082056
C15	C17	1.385987
C16	H34	1.082085
C16	C20	1.388849
C17	C20	1.387867
C17	H35	1.082087
C18	H30	1.090691
C18	H29	1.090627
C18	H28	1.090035
C19	H33	1.090149
C19	H32	1.090346
C19	H31	1.090284
C20	H36	1.082264

Solvation input


CPCM Dielectric	-0.02376588Eh
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	-1600.38829507	Eh
Nuclear Repulsion	1856.17237021	Eh
Electronic Energy	-3456.56066528	Eh
One Electron Energy	-5885.84609214	Eh
Two Electron Energy	2429.28542686	Eh
Potential Energy	-3195.66622794	Eh
Kinetic Energy	1595.27793287	Eh
Virial Ratio	2.00320343
Dispersion correction	-0.015266145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.32792	12.70954	-0.61838
y	8.07404	-6.21084	1.86320
z	2.10683	-1.68592	0.42091
μ [Debye]			5.10331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38829507	Eh
Final Single Point Energy	-1600.40356121
CPCM Dielectric	-0.02376588	Eh
Nuclear Repulsion	1856.17237021	Eh
Dispersion correction	-0.015266145	Eh

Report data

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