Isoxathion_CONF18_water

Title:	Isoxathion_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382729
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_CONF18_water
S	-2.498616	0.586606	2.081821
P	-2.516334	-0.229585	0.353916
O	-1.194873	0.070431	-0.582702
O	-3.631053	0.248752	-0.670247
O	-2.656082	-1.802541	0.391954
O	1.752429	-0.892655	0.828325
N	0.399184	-0.996044	0.715802
C	2.218514	0.047467	-0.008088
C	3.652453	0.285783	-0.031852
C	0.070169	-0.112178	-0.177592
C	1.176838	0.595169	-0.686254
C	-4.219915	1.568760	-0.625404
C	-2.312191	-2.741835	-0.657204
C	4.515395	-0.402300	0.822925
C	4.175407	1.217079	-0.930818
C	5.878848	-0.159353	0.773795
C	5.538273	1.455263	-0.973189
C	-3.272380	2.644165	-1.096129
C	-3.196744	-2.645057	-1.874877
C	6.394026	0.767300	-0.122318
H	1.180696	1.375533	-1.427971
H	-5.089870	1.500944	-1.276376
H	-4.571534	1.766327	0.388788
H	-1.260456	-2.621051	-0.921086
H	-2.421948	-3.713985	-0.179988
H	4.133960	-1.127501	1.529223
H	3.518840	1.756148	-1.601520
H	-2.903939	2.444931	-2.102439
H	-3.808027	3.593606	-1.117873
H	-2.420218	2.765020	-0.425890
H	-3.024051	-1.733430	-2.446008
H	-2.966207	-3.487728	-2.527321
H	-4.253112	-2.707310	-1.612804
H	6.540244	-0.697423	1.439570
H	5.933409	2.178325	-1.673984
H	7.459167	0.953352	-0.157923

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	1.911057
P2	O3	1.647277
P2	O4	1.587550
P2	O5	1.579610
O3	C10	1.340817
O4	C12	1.446095
O5	C13	1.449575
O6	C8	1.341883
O6	N7	1.361845
N7	C10	1.299085
C8	C9	1.453802
C8	C11	1.358299
C9	C15	1.396042
C9	C14	1.395984
C10	C11	1.408472
C11	H21	1.076628
C12	H23	1.091446
C12	C18	1.508609
C12	H22	1.088662
C13	H24	1.091040
C13	H25	1.088512
C13	C19	1.508154
C14	H26	1.081788
C14	C16	1.385800
C15	C17	1.384171
C15	H27	1.082366
C16	H34	1.081767
C16	C20	1.388205
C17	H35	1.081695
C17	C20	1.389096
C18	H28	1.090001
C18	H29	1.090334
C18	H30	1.090874
C19	H31	1.089531
C19	H33	1.090170
C19	H32	1.090378
C20	H36	1.081854

Solvation input


CPCM Dielectric	-0.03095196Eh
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	-1600.37703107	Eh
Nuclear Repulsion	1867.88327042	Eh
Electronic Energy	-3468.26030149	Eh
One Electron Energy	-5910.00682547	Eh
Two Electron Energy	2441.74652398	Eh
Potential Energy	-3195.64449444	Eh
Kinetic Energy	1595.26746338	Eh
Virial Ratio	2.00320295
Dispersion correction	-0.015705009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44992	2.43491	0.98499
y	2.60387	-1.87781	0.72606
z	-13.87956	10.99759	-2.88196
μ [Debye]			7.95835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37703107	Eh
Final Single Point Energy	-1600.39273608
CPCM Dielectric	-0.03095196	Eh
Nuclear Repulsion	1867.88327042	Eh
Dispersion correction	-0.015705009	Eh

Report data

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