Isoxathion_CONF151_water

Title:	Isoxathion_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382743
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_CONF151_water
S	-1.806081	-0.681377	1.848757
P	-2.353514	-0.502488	0.021916
O	-1.166534	-0.764417	-1.085202
O	-2.969368	0.882809	-0.435725
O	-3.440172	-1.499711	-0.549795
O	1.660025	1.065813	-1.510968
N	0.377084	0.746113	-1.830393
C	2.087060	0.315945	-0.482550
C	3.443747	0.516672	0.000121
C	0.048622	-0.189460	-0.991141
C	1.088274	-0.520890	-0.100698
C	-3.020465	2.058698	0.406158
C	-3.327300	-2.933878	-0.384511
C	3.909172	-0.263900	1.060348
C	4.287025	1.473109	-0.568021
C	5.194107	-0.089886	1.544119
C	5.572509	1.642021	-0.077533
C	-1.736729	2.843585	0.338106
C	-4.682368	-3.490597	-0.037941
C	6.029463	0.864807	0.977970
H	1.083234	-1.259581	0.681222
H	-3.858641	2.637151	0.023063
H	-3.252674	1.765429	1.430585
H	-2.954612	-3.342869	-1.323148
H	-2.604253	-3.167277	0.399520
H	3.267676	-1.010130	1.510937
H	3.950776	2.089609	-1.391010
H	-1.507160	3.148926	-0.681973
H	-1.843210	3.744956	0.942190
H	-0.893690	2.276148	0.734495
H	-5.416874	-3.276494	-0.814122
H	-4.605466	-4.573547	0.058749
H	-5.045781	-3.093631	0.909706
H	5.543283	-0.700106	2.366228
H	6.219055	2.386028	-0.523229
H	7.032992	1.001683	1.358285

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	1.915472
P2	O4	1.583591
P2	O3	1.644153
P2	O5	1.581813
O3	C10	1.347601
O4	C12	1.447098
O5	C13	1.448066
O6	N7	1.360212
O6	C8	1.342499
N7	C10	1.299049
C8	C9	1.453913
C8	C11	1.357821
C9	C15	1.395949
C9	C14	1.396422
C10	C11	1.408407
C11	H21	1.075681
C12	C18	1.506206
C12	H23	1.090586
C12	H22	1.088076
C13	H25	1.091777
C13	C19	1.505409
C13	H24	1.089591
C14	C16	1.383970
C14	H26	1.082315
C15	H27	1.081872
C15	C17	1.386210
C16	H34	1.081737
C16	C20	1.389166
C17	H35	1.081764
C17	C20	1.388148
C18	H30	1.090790
C18	H29	1.090287
C18	H28	1.089264
C19	H32	1.089974
C19	H33	1.089810
C19	H31	1.089861
C20	H36	1.081871

Solvation input


CPCM Dielectric	-0.02599179Eh
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	-1600.37776644	Eh
Nuclear Repulsion	1872.21726986	Eh
Electronic Energy	-3472.59503630	Eh
One Electron Energy	-5918.33520013	Eh
Two Electron Energy	2445.74016383	Eh
Potential Energy	-3195.65602730	Eh
Kinetic Energy	1595.27826087	Eh
Virial Ratio	2.00319662
Dispersion correction	-0.015711566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.59631	3.30785	0.71154
y	-0.52017	-0.09206	-0.61223
z	5.06008	-3.96760	1.09248
μ [Debye]			3.66109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37776644	Eh
Final Single Point Energy	-1600.393478
CPCM Dielectric	-0.02599179	Eh
Nuclear Repulsion	1872.21726986	Eh
Dispersion correction	-0.015711566	Eh

Report data

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