Isoxathion_CONF150_octanol

Title:	Isoxathion_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382803
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_CONF150_octanol
S	-4.181612	-0.351489	0.704835
P	-2.373441	-0.392126	0.087487
O	-1.355142	0.125892	1.246592
O	-2.027582	0.474755	-1.201121
O	-1.706217	-1.787993	-0.250710
O	1.889203	0.874854	1.813833
N	0.582242	0.787239	2.176603
C	2.053307	0.450359	0.557379
C	3.397223	0.477500	-0.000163
C	-0.028134	0.309425	1.134248
C	0.850108	0.067654	0.053569
C	-2.693179	1.718648	-1.506377
C	-2.320987	-2.735865	-1.155153
C	4.494950	0.851152	0.777764
C	3.595091	0.127459	-1.336975
C	5.764047	0.875589	0.221844
C	4.865939	0.153367	-1.885323
C	-2.289410	2.834800	-0.575206
C	-3.017275	-3.830653	-0.388138
C	5.954501	0.528868	-1.108486
H	0.635960	-0.326995	-0.924105
H	-2.402132	1.940250	-2.531593
H	-3.773157	1.559779	-1.488495
H	-3.011466	-2.229496	-1.833460
H	-1.503593	-3.132575	-1.755915
H	4.370326	1.123398	1.817497
H	2.755171	-0.162764	-1.955175
H	-1.207870	2.971624	-0.555027
H	-2.736518	3.764866	-0.928144
H	-2.642229	2.671539	0.443806
H	-3.867029	-3.448277	0.176728
H	-3.389440	-4.575910	-1.092183
H	-2.336172	-4.331900	0.300048
H	6.607912	1.167814	0.832949
H	5.006672	-0.119159	-2.923089
H	6.947333	0.550468	-1.538759

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	1.911087
P2	O5	1.583670
P2	O3	1.627513
P2	O4	1.591104
O3	C10	1.344342
O4	C12	1.443423
O5	C13	1.447211
O6	N7	1.359200
O6	C8	1.336339
N7	C10	1.298988
C8	C9	1.455232
C8	C11	1.359403
C9	C14	1.396349
C9	C15	1.395975
C10	C11	1.413375
C11	H21	1.075850
C12	H22	1.088524
C12	H23	1.091747
C12	C18	1.508610
C13	C19	1.507213
C13	H25	1.089232
C13	H24	1.092370
C14	C16	1.385731
C14	H26	1.081986
C15	C17	1.384345
C15	H27	1.082528
C16	H34	1.082106
C16	C20	1.387900
C17	H35	1.082143
C17	C20	1.389044
C18	H28	1.090347
C18	H29	1.090639
C18	H30	1.090652
C19	H33	1.090298
C19	H31	1.089664
C19	H32	1.090685
C20	H36	1.082274

Solvation input


CPCM Dielectric	-0.02549379Eh
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	-1600.38718931	Eh
Nuclear Repulsion	1875.44680678	Eh
Electronic Energy	-3475.83399609	Eh
One Electron Energy	-5924.03929526	Eh
Two Electron Energy	2448.20529917	Eh
Potential Energy	-3195.65434769	Eh
Kinetic Energy	1595.26715838	Eh
Virial Ratio	2.00320951
Dispersion correction	-0.015966837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83981	-0.51675	1.32306
y	-2.14695	1.74730	-0.39965
z	-13.37516	10.10804	-3.26712
μ [Debye]			9.01687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38718931	Eh
Final Single Point Energy	-1600.40315615
CPCM Dielectric	-0.02549379	Eh
Nuclear Repulsion	1875.44680678	Eh
Dispersion correction	-0.015966837	Eh

Report data

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