Isoxathion_CONF117_octanol

Title:	Isoxathion_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382813
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_CONF117_octanol
S	-4.277713	-0.512492	0.123423
P	-2.459727	-0.174370	-0.353504
O	-1.485046	-0.589650	0.896131
O	-2.017089	1.298772	-0.735689
O	-1.844755	-0.927832	-1.606552
O	1.739770	-0.339901	1.876806
N	0.421068	-0.590322	2.095379
C	1.942225	0.009940	0.603288
C	3.301256	0.319104	0.186400
C	-0.157099	-0.391852	0.948897
C	0.755604	-0.003395	-0.058424
C	-2.605022	2.476881	-0.142035
C	-2.267704	-2.248284	-2.007084
C	3.549629	0.670511	-1.141697
C	4.363232	0.272642	1.091487
C	4.835639	0.970542	-1.556232
C	5.648176	0.573393	0.668979
C	-2.221367	2.664576	1.305195
C	-1.818923	-3.323004	-1.048835
C	5.889235	0.922513	-0.652482
H	0.572278	0.226041	-1.093546
H	-2.234506	3.298943	-0.751337
H	-3.689353	2.431913	-0.261095
H	-3.352713	-2.253079	-2.127727
H	-1.820413	-2.389320	-2.989049
H	2.737328	0.711043	-1.856461
H	4.197606	0.003880	2.126512
H	-2.602261	3.629493	1.641938
H	-2.654142	1.902113	1.953374
H	-1.139501	2.669307	1.440083
H	-2.075869	-4.294951	-1.471277
H	-0.739950	-3.301354	-0.894743
H	-2.314831	-3.248730	-0.080586
H	5.015505	1.241946	-2.588250
H	6.464986	0.533842	1.377687
H	6.894635	1.156297	-0.977746

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	1.909675
P2	O4	1.584974
P2	O3	1.638306
P2	O5	1.586198
O3	C10	1.343634
O4	C12	1.444310
O5	C13	1.443227
O6	N7	1.359948
O6	C8	1.336123
N7	C10	1.299265
C8	C9	1.454766
C8	C11	1.358716
C9	C14	1.396072
C9	C15	1.396114
C10	C11	1.413726
C11	H21	1.075977
C12	C18	1.508938
C12	H22	1.088263
C12	H23	1.091774
C13	H24	1.091706
C13	H25	1.088217
C13	C19	1.508200
C14	C16	1.384081
C14	H26	1.082757
C15	H27	1.082101
C15	C17	1.385657
C16	H34	1.082161
C16	C20	1.388933
C17	C20	1.387895
C17	H35	1.082132
C18	H28	1.090661
C18	H30	1.090253
C18	H29	1.090312
C19	H32	1.090136
C19	H31	1.090486
C19	H33	1.090389
C20	H36	1.082257

Solvation input


CPCM Dielectric	-0.02393274Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38753168	Eh
Nuclear Repulsion	1894.08530603	Eh
Electronic Energy	-3494.47283771	Eh
One Electron Energy	-5961.34947808	Eh
Two Electron Energy	2466.87664037	Eh
Potential Energy	-3195.66777104	Eh
Kinetic Energy	1595.28023936	Eh
Virial Ratio	2.00320150
Dispersion correction	-0.016664440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64621	-4.05858	1.58762
y	2.41033	-1.58338	0.82695
z	-5.86182	3.75356	-2.10826
μ [Debye]			7.02987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38753168	Eh
Final Single Point Energy	-1600.40419612
CPCM Dielectric	-0.02393274	Eh
Nuclear Repulsion	1894.08530603	Eh
Dispersion correction	-0.016664440	Eh

Report data

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