Isoxathion_CONF2_water

Title:	Isoxathion_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382728
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_CONF2_water
S	-2.829695	-0.399798	1.898864
P	-2.506706	-0.139447	0.031643
O	-1.149423	0.701265	-0.350585
O	-3.554392	0.737279	-0.778082
O	-2.318646	-1.405835	-0.899639
O	1.737787	-0.898977	0.504232
N	0.377095	-0.869977	0.420250
C	2.256675	0.247767	0.041721
C	3.704315	0.384554	0.046805
C	0.099795	0.292332	-0.088845
C	1.247708	1.065771	-0.355294
C	-4.330336	1.799151	-0.176628
C	-2.868395	-2.715271	-0.632144
C	4.281858	1.567336	-0.417199
C	4.527123	-0.645973	0.504352
C	5.657881	1.716863	-0.422382
C	5.903956	-0.488932	0.496278
C	-3.504824	3.026354	0.115383
C	-1.808754	-3.753788	-0.884951
C	6.473517	0.689380	0.034270
H	1.301030	2.053906	-0.779377
H	-5.106567	2.016057	-0.907890
H	-4.813374	1.422387	0.726296
H	-3.225077	-2.765432	0.397823
H	-3.723009	-2.848374	-1.294124
H	3.656658	2.374525	-0.776468
H	4.107090	-1.573801	0.868609
H	-4.169346	3.817505	0.463935
H	-2.766877	2.851140	0.898352
H	-2.993338	3.388798	-0.775800
H	-1.433159	-3.707955	-1.907389
H	-0.970395	-3.647030	-0.197875
H	-2.241469	-4.742953	-0.734220
H	6.093946	2.637825	-0.784898
H	6.533175	-1.292812	0.853714
H	7.548774	0.807319	0.030573

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	1.912752
P2	O3	1.641680
P2	O5	1.583159
P2	O4	1.588065
O3	C10	1.340254
O4	C12	1.446170
O5	C13	1.445130
O6	C8	1.340963
O6	N7	1.363590
N7	C10	1.298859
C8	C9	1.454097
C8	C11	1.358222
C9	C14	1.395646
C9	C15	1.395832
C10	C11	1.409577
C11	H21	1.076615
C12	C18	1.507570
C12	H22	1.088268
C12	H23	1.091123
C13	H24	1.091133
C13	C19	1.505081
C13	H25	1.089174
C14	C16	1.384133
C14	H26	1.082360
C15	H27	1.081654
C15	C17	1.385784
C16	H34	1.081546
C16	C20	1.389070
C17	H35	1.081619
C17	C20	1.387901
C18	H28	1.090412
C18	H29	1.090095
C18	H30	1.089583
C19	H32	1.089182
C19	H33	1.090142
C19	H31	1.090207
C20	H36	1.081712

Solvation input


CPCM Dielectric	-0.02736284Eh
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	-1600.37776566	Eh
Nuclear Repulsion	1854.93047659	Eh
Electronic Energy	-3455.30824225	Eh
One Electron Energy	-5884.53309051	Eh
Two Electron Energy	2429.22484826	Eh
Potential Energy	-3195.66033969	Eh
Kinetic Energy	1595.28257403	Eh
Virial Ratio	2.00319391
Dispersion correction	-0.014805918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27533	0.85421	0.57888
y	1.04701	0.09604	1.14304
z	-4.61689	3.39079	-1.22610
μ [Debye]			4.50763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37776566	Eh
Final Single Point Energy	-1600.39257158
CPCM Dielectric	-0.02736284	Eh
Nuclear Repulsion	1854.93047659	Eh
Dispersion correction	-0.014805918	Eh

Report data

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