Isoxathion_CONF158_water

Title:	Isoxathion_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382737
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_CONF158_water
S	-2.379573	1.114918	1.923452
P	-2.354310	-0.251680	0.586910
O	-1.189021	-1.390712	0.749217
O	-2.076527	0.182115	-0.916229
O	-3.642018	-1.166206	0.622751
O	2.050742	-1.674794	-0.188324
N	0.797149	-2.172772	-0.000993
C	2.090198	-0.374870	0.134625
C	3.353836	0.328886	-0.011973
C	0.101863	-1.168846	0.440679
C	0.859416	0.016096	0.556474
C	-2.468997	1.473420	-1.441276
C	-3.930460	-2.191198	-0.365562
C	3.404463	1.701743	0.236084
C	4.516446	-0.341754	-0.396651
C	4.597549	2.390816	0.102640
C	5.706864	0.355084	-0.528993
C	-1.286891	2.405944	-1.487630
C	-4.880370	-1.673372	-1.415111
C	5.752301	1.720064	-0.280228
H	0.544376	0.985388	0.902940
H	-2.859444	1.274823	-2.437772
H	-3.279240	1.893892	-0.843981
H	-3.008879	-2.565611	-0.813619
H	-4.377625	-3.007268	0.199467
H	2.510337	2.235603	0.531631
H	4.502693	-1.405600	-0.592387
H	-0.469186	1.986792	-2.073750
H	-1.591793	3.340727	-1.958947
H	-0.920394	2.638646	-0.488016
H	-5.803565	-1.302529	-0.970144
H	-4.436169	-0.877864	-2.013443
H	-5.138411	-2.491063	-2.088362
H	4.625938	3.454539	0.297078
H	6.603005	-0.172522	-0.826989
H	6.684007	2.260092	-0.384310

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	1.911694
P2	O4	1.588952
P2	O5	1.579821
P2	O3	1.637570
O3	C10	1.345660
O4	C12	1.448163
O5	C13	1.452780
O6	N7	1.361826
O6	C8	1.340021
N7	C10	1.298601
C8	C9	1.453803
C8	C11	1.358542
C9	C14	1.396006
C9	C15	1.396208
C10	C11	1.411164
C11	H21	1.076483
C12	H22	1.088528
C12	C18	1.506361
C12	H23	1.090895
C13	H24	1.090987
C13	H25	1.088662
C13	C19	1.507324
C14	H26	1.082504
C14	C16	1.384227
C15	H27	1.081790
C15	C17	1.385710
C16	C20	1.389226
C16	H34	1.081720
C17	C20	1.388207
C17	H35	1.081776
C18	H28	1.089893
C18	H29	1.090378
C18	H30	1.089816
C19	H32	1.090022
C19	H31	1.089867
C19	H33	1.090170
C20	H36	1.081915

Solvation input


CPCM Dielectric	-0.02922804Eh
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	-1600.37833484	Eh
Nuclear Repulsion	1884.40496443	Eh
Electronic Energy	-3484.78329927	Eh
One Electron Energy	-5942.04513059	Eh
Two Electron Energy	2457.26183132	Eh
Potential Energy	-3195.64635157	Eh
Kinetic Energy	1595.26801673	Eh
Virial Ratio	2.00320342
Dispersion correction	-0.016659520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.54122	3.66337	0.12214
y	8.00367	-6.59894	1.40472
z	-14.06216	12.03442	-2.02774
μ [Debye]			6.27773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37833484	Eh
Final Single Point Energy	-1600.39499436
CPCM Dielectric	-0.02922804	Eh
Nuclear Repulsion	1884.40496443	Eh
Dispersion correction	-0.016659520	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License