Isoxathion_CONF124_water

Title:	Isoxathion_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382755
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_CONF124_water
S	-3.709710	0.211001	1.903019
P	-2.341317	-0.147300	0.617698
O	-0.991662	0.694753	0.990636
O	-2.664036	0.204702	-0.899111
O	-1.747295	-1.612174	0.495191
O	1.609369	0.646355	-1.215386
N	0.278815	0.745971	-0.950831
C	2.300316	0.454790	-0.081186
C	3.747435	0.351245	-0.177868
C	0.184290	0.600007	0.336368
C	1.431427	0.411249	0.962178
C	-3.244690	1.481002	-1.255458
C	-2.563503	-2.796690	0.651823
C	4.499350	0.151102	0.981091
C	4.399450	0.458786	-1.407929
C	5.878815	0.060767	0.910033
C	5.780626	0.367748	-1.470907
C	-3.130697	1.646147	-2.747662
C	-3.462081	-3.040553	-0.534006
C	6.523878	0.169470	-0.315444
H	1.632010	0.270607	2.010413
H	-4.286663	1.490977	-0.933305
H	-2.719423	2.285626	-0.737254
H	-1.847825	-3.606946	0.773363
H	-3.139212	-2.712783	1.575110
H	4.008920	0.068406	1.942479
H	3.839164	0.614650	-2.320111
H	-3.654554	0.852851	-3.280611
H	-3.582053	2.595736	-3.033869
H	-2.089935	1.658533	-3.069624
H	-3.976673	-3.990814	-0.389610
H	-4.226141	-2.270012	-0.639923
H	-2.895446	-3.104187	-1.462459
H	6.452086	-0.093322	1.814292
H	6.277654	0.454418	-2.427817
H	7.602247	0.100583	-0.368960

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	1.911264
P2	O3	1.633923
P2	O4	1.590208
P2	O5	1.585473
O3	C10	1.349039
O4	C12	1.446749
O5	C13	1.446999
O6	N7	1.360252
O6	C8	1.341833
N7	C10	1.298893
C8	C11	1.358482
C8	C9	1.454037
C9	C14	1.395930
C9	C15	1.396330
C10	C11	1.408055
C11	H21	1.076481
C12	H23	1.091724
C12	H22	1.090683
C12	C18	1.505636
C13	H25	1.091302
C13	H24	1.087879
C13	C19	1.507681
C14	H26	1.082417
C14	C16	1.384245
C15	C17	1.385605
C15	H27	1.081799
C16	C20	1.389142
C16	H34	1.081697
C17	H35	1.081770
C17	C20	1.388104
C18	H30	1.089495
C18	H29	1.089659
C18	H28	1.089853
C19	H33	1.089564
C19	H32	1.090293
C19	H31	1.090253
C20	H36	1.081891

Solvation input


CPCM Dielectric	-0.02717200Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37794603	Eh
Nuclear Repulsion	1855.27568538	Eh
Electronic Energy	-3455.65363141	Eh
One Electron Energy	-5884.80398524	Eh
Two Electron Energy	2429.15035383	Eh
Potential Energy	-3195.65201392	Eh
Kinetic Energy	1595.27406789	Eh
Virial Ratio	2.00319937
Dispersion correction	-0.015058249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09105	2.62673	1.53567
y	-5.37332	4.60597	-0.76735
z	-10.35024	10.09724	-0.25300
μ [Debye]			4.41069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37794603	Eh
Final Single Point Energy	-1600.39300428
CPCM Dielectric	-0.027172	Eh
Nuclear Repulsion	1855.27568538	Eh
Dispersion correction	-0.015058249	Eh

Report data

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