Isoxathion_CONF95_water

Title:	Isoxathion_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382698
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_CONF95_water
S	-3.862444	-0.131313	1.836966
P	-2.543699	-0.320648	0.466805
O	-1.081722	0.077431	1.102559
O	-2.695709	0.560427	-0.844233
O	-2.305315	-1.783750	-0.083407
O	1.549594	-0.169952	-1.059724
N	0.216935	-0.285456	-0.795577
C	2.205989	0.244354	0.034462
C	3.647171	0.412023	-0.060101
C	0.091140	0.059751	0.450649
C	1.318629	0.414061	1.047900
C	-3.239393	1.899881	-0.833590
C	-2.483744	-2.226549	-1.451571
C	4.333347	0.118105	-1.239801
C	4.359119	0.866913	1.051420
C	5.708567	0.276981	-1.300636
C	5.732783	1.023442	0.982855
C	-2.309696	2.896651	-0.187017
C	-2.180248	-3.699942	-1.492700
C	6.412143	0.728306	-0.192409
H	1.494241	0.734532	2.060704
H	-3.396860	2.136764	-1.883584
H	-4.211918	1.885804	-0.339083
H	-3.509426	-2.029332	-1.762742
H	-1.807715	-1.672378	-2.099750
H	3.803911	-0.237446	-2.113633
H	3.841751	1.100436	1.973193
H	-2.718332	3.896896	-0.330841
H	-2.212367	2.736033	0.886720
H	-1.318096	2.872988	-0.638595
H	-2.297507	-4.055617	-2.515883
H	-1.155894	-3.904404	-1.182251
H	-2.860384	-4.269040	-0.859587
H	6.231618	0.044411	-2.218592
H	6.274714	1.376926	1.849783
H	7.485927	0.849874	-0.243996

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	1.911093
P2	O3	1.643176
P2	O5	1.581211
P2	O4	1.586890
O3	C10	1.341978
O4	C12	1.445629
O5	C13	1.449062
O6	N7	1.363486
O6	C8	1.341546
N7	C10	1.299258
C8	C9	1.453981
C8	C11	1.357669
C9	C15	1.396164
C9	C14	1.396036
C10	C11	1.410310
C11	H21	1.076714
C12	H23	1.091119
C12	H22	1.087840
C12	C18	1.508623
C13	C19	1.504888
C13	H24	1.089837
C13	H25	1.088236
C14	C16	1.385703
C14	H26	1.081805
C15	H27	1.082529
C15	C17	1.384253
C16	H34	1.081811
C16	C20	1.388121
C17	C20	1.389201
C17	H35	1.081760
C18	H29	1.090038
C18	H28	1.090027
C18	H30	1.089841
C19	H31	1.089568
C19	H32	1.089718
C19	H33	1.089628
C20	H36	1.081874

Solvation input


CPCM Dielectric	-0.02704053Eh
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	-1600.37643302	Eh
Nuclear Repulsion	1866.47882066	Eh
Electronic Energy	-3466.85525368	Eh
One Electron Energy	-5907.04263661	Eh
Two Electron Energy	2440.18738294	Eh
Potential Energy	-3195.64504219	Eh
Kinetic Energy	1595.26860917	Eh
Virial Ratio	2.00320186
Dispersion correction	-0.015618145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.06062	-3.14444	1.91618
y	1.71341	-0.76639	0.94702
z	-9.33432	8.17320	-1.16113
μ [Debye]			6.18280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37643302	Eh
Final Single Point Energy	-1600.39205116
CPCM Dielectric	-0.02704053	Eh
Nuclear Repulsion	1866.47882066	Eh
Dispersion correction	-0.015618145	Eh

Report data

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