Isoxathion_CONF45_octanol

Title:	Isoxathion_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382785
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_CONF45_octanol
S	-1.747625	-0.791870	1.677318
P	-2.352823	-0.464602	-0.109219
O	-1.267258	0.234644	-1.110499
O	-3.638328	0.454595	-0.276820
O	-2.709495	-1.691506	-1.045667
O	1.602469	1.894914	-0.420305
N	0.283382	1.857808	-0.739559
C	2.075897	0.654528	-0.241146
C	3.484284	0.505355	0.091660
C	-0.023302	0.596165	-0.752297
C	1.070172	-0.236805	-0.441312
C	-3.965192	1.534382	0.622733
C	-3.709501	-2.660697	-0.651291
C	4.360485	1.590846	0.035809
C	3.972032	-0.748379	0.464311
C	5.701705	1.416335	0.337630
C	5.313174	-0.915132	0.764164
C	-3.055707	2.726665	0.458889
C	-3.056552	-3.935496	-0.184202
C	6.182924	0.165767	0.699320
H	1.095102	-1.311954	-0.395718
H	-4.993579	1.792408	0.375260
H	-3.949164	1.163992	1.649687
H	-4.364456	-2.251562	0.121391
H	-4.318602	-2.828627	-1.538654
H	4.008771	2.572810	-0.252086
H	3.303504	-1.597789	0.524762
H	-3.020035	3.068439	-0.575661
H	-3.441371	3.545295	1.068025
H	-2.038818	2.522271	0.795328
H	-2.411396	-4.359443	-0.954220
H	-2.466915	-3.777293	0.718585
H	-3.830170	-4.669464	0.044686
H	6.373620	2.263081	0.286895
H	5.679993	-1.892087	1.050342
H	7.231670	0.033987	0.931892

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	1.914441
P2	O3	1.634001
P2	O4	1.589194
P2	O5	1.584122
O3	C10	1.344036
O4	C12	1.442905
O5	C13	1.447369
O6	C8	1.339698
O6	N7	1.357678
N7	C10	1.298445
C8	C9	1.454842
C8	C11	1.358685
C9	C14	1.396115
C9	C15	1.395928
C10	C11	1.409339
C11	H21	1.076404
C12	H23	1.091824
C12	C18	1.508491
C12	H22	1.088761
C13	C19	1.506528
C13	H25	1.089320
C13	H24	1.092426
C14	C16	1.385793
C14	H26	1.082053
C15	H27	1.082627
C15	C17	1.384334
C16	H34	1.082138
C16	C20	1.387916
C17	C20	1.388889
C17	H35	1.082079
C18	H28	1.090126
C18	H29	1.090843
C18	H30	1.090427
C19	H32	1.089828
C19	H33	1.090680
C19	H31	1.090360
C20	H36	1.082277

Solvation input


CPCM Dielectric	-0.02266311Eh
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	-1600.38647875	Eh
Nuclear Repulsion	1867.85256193	Eh
Electronic Energy	-3468.23904068	Eh
One Electron Energy	-5909.71296185	Eh
Two Electron Energy	2441.47392116	Eh
Potential Energy	-3195.66249840	Eh
Kinetic Energy	1595.27601965	Eh
Virial Ratio	2.00320350
Dispersion correction	-0.015654612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.27691	4.19084	-0.08607
y	-5.04978	3.80149	-1.24830
z	3.04022	-2.84024	0.19999
μ [Debye]			3.22082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38647875	Eh
Final Single Point Energy	-1600.40213336
CPCM Dielectric	-0.02266311	Eh
Nuclear Repulsion	1867.85256193	Eh
Dispersion correction	-0.015654612	Eh

Report data

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