Isoxathion_CONF80_water

Title:	Isoxathion_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382700
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_CONF80_water
S	-1.669812	0.750015	1.947205
P	-2.309115	-0.068630	0.342040
O	-1.264248	-0.017965	-0.926682
O	-3.585116	0.532140	-0.379169
O	-2.672785	-1.595185	0.520235
O	1.925295	-1.157130	-1.089894
N	0.591994	-1.277177	-1.329124
C	2.179531	-0.021241	-0.420902
C	3.559035	0.269784	-0.066443
C	0.061186	-0.215713	-0.801821
C	1.012018	0.639213	-0.209906
C	-3.682065	1.937407	-0.721634
C	-3.189783	-2.436753	-0.546850
C	3.843664	1.418786	0.673751
C	4.601478	-0.579588	-0.441157
C	5.147609	1.712498	1.033094
C	5.904634	-0.279053	-0.077208
C	-4.619514	2.643826	0.221148
C	-2.348721	-3.680703	-0.644073
C	6.182297	0.864304	0.659326
H	0.845016	1.581141	0.281930
H	-2.694747	2.403372	-0.714224
H	-4.052125	1.964022	-1.745050
H	-4.220475	-2.670081	-0.283487
H	-3.199208	-1.902164	-1.497166
H	3.046521	2.086976	0.973212
H	4.408050	-1.475705	-1.015578
H	-4.731943	3.679158	-0.101738
H	-5.608267	2.185354	0.221182
H	-4.233588	2.648943	1.240204
H	-1.324851	-3.447437	-0.934814
H	-2.331819	-4.231651	0.296081
H	-2.773063	-4.334537	-1.406387
H	5.355737	2.605187	1.607519
H	6.706233	-0.943522	-0.370533
H	7.201052	1.093228	0.942824

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	1.911921
P2	O3	1.644375
P2	O4	1.584060
P2	O5	1.579360
O3	C10	1.345909
O4	C12	1.449640
O5	C13	1.454027
O6	N7	1.359902
O6	C8	1.342546
N7	C10	1.298658
C8	C9	1.453743
C8	C11	1.357868
C9	C14	1.396104
C9	C15	1.395898
C10	C11	1.409022
C11	H21	1.075649
C12	C18	1.505549
C12	H22	1.091776
C12	H23	1.088592
C13	H24	1.089095
C13	C19	1.504742
C13	H25	1.090401
C14	C16	1.384076
C14	H26	1.082401
C15	C17	1.386000
C15	H27	1.081850
C16	H34	1.081746
C16	C20	1.389142
C17	H35	1.081721
C17	C20	1.388108
C18	H30	1.089697
C18	H29	1.089876
C18	H28	1.090325
C19	H31	1.089611
C19	H33	1.090270
C19	H32	1.089825
C20	H36	1.081961

Solvation input


CPCM Dielectric	-0.02657688Eh
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	-1600.37784976	Eh
Nuclear Repulsion	1861.85044505	Eh
Electronic Energy	-3462.22829481	Eh
One Electron Energy	-5897.60791599	Eh
Two Electron Energy	2435.37962118	Eh
Potential Energy	-3195.65274084	Eh
Kinetic Energy	1595.27489108	Eh
Virial Ratio	2.00319880
Dispersion correction	-0.015504083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.55889	5.56481	0.00592
y	1.31074	-0.14559	1.16515
z	-3.00767	2.07452	-0.93315
μ [Debye]			3.79432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37784976	Eh
Final Single Point Energy	-1600.39335384
CPCM Dielectric	-0.02657688	Eh
Nuclear Repulsion	1861.85044505	Eh
Dispersion correction	-0.015504083	Eh

Report data

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