Isoxathion_CONF128_water

Title:	Isoxathion_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382753
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_CONF128_water
S	-1.872405	0.376196	2.137566
P	-2.337322	-0.421025	0.462833
O	-1.141411	-1.257001	-0.293536
O	-2.858851	0.546280	-0.686474
O	-3.414902	-1.568919	0.576074
O	1.736268	-0.100323	-1.669188
N	0.456024	-0.550950	-1.763828
C	2.111929	-0.023002	-0.382958
C	3.461331	0.428584	-0.083571
C	0.078226	-0.739712	-0.535345
C	1.080140	-0.423831	0.403728
C	-2.819493	1.990163	-0.614255
C	-3.973576	-2.295054	-0.549390
C	3.872817	0.499996	1.248835
C	4.352969	0.789348	-1.095354
C	5.151840	0.924861	1.562898
C	5.632075	1.214664	-0.773015
C	-1.493732	2.534796	-1.079002
C	-5.023467	-3.232401	-0.015407
C	6.035774	1.284264	0.553297
H	1.034087	-0.497963	1.475828
H	-3.630943	2.323731	-1.258195
H	-3.042698	2.309795	0.404187
H	-4.407003	-1.588012	-1.257467
H	-3.178035	-2.846255	-1.051856
H	3.193234	0.223443	2.044552
H	4.059062	0.740802	-2.135388
H	-1.261893	2.214462	-2.094266
H	-1.539917	3.624154	-1.074166
H	-0.678301	2.234763	-0.419411
H	-5.829140	-2.691343	0.480314
H	-5.455558	-3.787380	-0.847763
H	-4.601014	-3.953579	0.683897
H	5.459072	0.976333	2.598869
H	6.316642	1.491838	-1.563379
H	7.035254	1.616954	0.800205

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	1.912182
P2	O4	1.590150
P2	O3	1.643518
P2	O5	1.578500
O3	C10	1.346690
O4	C12	1.446224
O5	C13	1.451226
O6	C8	1.342195
O6	N7	1.360532
N7	C10	1.299051
C8	C9	1.454114
C8	C11	1.357986
C9	C14	1.396326
C9	C15	1.396021
C10	C11	1.409067
C11	H21	1.075646
C12	H23	1.090509
C12	C18	1.506737
C12	H22	1.088291
C13	H25	1.090495
C13	H24	1.090477
C13	C19	1.505333
C14	C16	1.383852
C14	H26	1.082349
C15	C17	1.385968
C15	H27	1.081854
C16	C20	1.389174
C16	H34	1.081793
C17	C20	1.388136
C17	H35	1.081727
C18	H30	1.090875
C18	H28	1.089552
C18	H29	1.090347
C19	H33	1.089766
C19	H31	1.089767
C19	H32	1.089734
C20	H36	1.081946

Solvation input


CPCM Dielectric	-0.02585942Eh
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	-1600.37816438	Eh
Nuclear Repulsion	1870.58232982	Eh
Electronic Energy	-3470.96049420	Eh
One Electron Energy	-5914.95994640	Eh
Two Electron Energy	2443.99945220	Eh
Potential Energy	-3195.63691026	Eh
Kinetic Energy	1595.25874587	Eh
Virial Ratio	2.00320915
Dispersion correction	-0.015844380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.98712	4.29356	0.30644
y	2.97292	-2.47459	0.49833
z	-3.77611	3.52208	-0.25403
μ [Debye]			1.62112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37816438	Eh
Final Single Point Energy	-1600.39400876
CPCM Dielectric	-0.02585942	Eh
Nuclear Repulsion	1870.58232982	Eh
Dispersion correction	-0.015844380	Eh

Report data

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