Isoxathion_CONF141_water

Title:	Isoxathion_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382747
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_CONF141_water
S	-1.997099	-1.601693	1.547665
P	-2.189010	-0.781079	-0.173763
O	-1.005518	-1.052081	-1.262157
O	-2.233823	0.805216	-0.223738
O	-3.362822	-1.306395	-1.101218
O	2.086299	0.183684	-1.858961
N	0.867938	-0.277082	-2.257892
C	2.158874	0.211302	-0.521605
C	3.397571	0.667629	0.086778
C	0.228919	-0.526633	-1.155794
C	0.988592	-0.242515	-0.001924
C	-2.608380	1.644013	0.894577
C	-4.551288	-1.943745	-0.582539
C	4.507064	1.002597	-0.691107
C	3.479476	0.764287	1.476790
C	5.678252	1.423843	-0.081854
C	4.653282	1.184011	2.078097
C	-1.385480	2.176269	1.592981
C	-5.508425	-0.950912	0.024947
C	5.756219	1.514567	1.301045
H	0.718810	-0.367695	1.032264
H	-3.199930	2.448935	0.461952
H	-3.248833	1.091148	1.583320
H	-4.994214	-2.440418	-1.443869
H	-4.264010	-2.710727	0.138430
H	4.469388	0.935847	-1.770074
H	2.626729	0.509932	2.092960
H	-0.733660	2.714685	0.905112
H	-1.698167	2.873278	2.371223
H	-0.813749	1.379627	2.067935
H	-6.409640	-1.478105	0.338450
H	-5.090017	-0.464622	0.907532
H	-5.801163	-0.184044	-0.691376
H	6.533425	1.680795	-0.692246
H	4.706548	1.253897	3.156088
H	6.672816	1.843103	1.772399

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	1.916651
P2	O5	1.585549
P2	O3	1.630551
P2	O4	1.587715
O3	C10	1.345824
O4	C12	1.447239
O5	C13	1.444886
O6	C8	1.339609
O6	N7	1.362298
N7	C10	1.298168
C8	C11	1.358521
C8	C9	1.453525
C9	C15	1.395774
C9	C14	1.395809
C10	C11	1.410405
C11	H21	1.076103
C12	H23	1.090966
C12	H22	1.088575
C12	C18	1.505506
C13	H24	1.088465
C13	H25	1.091140
C13	C19	1.506940
C14	C16	1.385756
C14	H26	1.081686
C15	C17	1.384037
C15	H27	1.082377
C16	C20	1.388063
C16	H34	1.081630
C17	C20	1.389081
C17	H35	1.081566
C18	H28	1.089920
C18	H30	1.089539
C18	H29	1.090530
C19	H32	1.091100
C19	H31	1.090140
C19	H33	1.089450
C20	H36	1.081786

Solvation input


CPCM Dielectric	-0.02884283Eh
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	-1600.37725034	Eh
Nuclear Repulsion	1880.76398046	Eh
Electronic Energy	-3481.14123079	Eh
One Electron Energy	-5934.99465274	Eh
Two Electron Energy	2453.85342194	Eh
Potential Energy	-3195.66821400	Eh
Kinetic Energy	1595.29096367	Eh
Virial Ratio	2.00318831
Dispersion correction	-0.016362465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.88665	7.23730	-0.64934
y	9.65320	-8.35734	1.29586
z	11.19464	-9.09222	2.10242
μ [Debye]			6.49083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37725034	Eh
Final Single Point Energy	-1600.3936128
CPCM Dielectric	-0.02884283	Eh
Nuclear Repulsion	1880.76398046	Eh
Dispersion correction	-0.016362465	Eh

Report data

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