Isoxathion_CONF164_octanol

Title:	Isoxathion_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382800
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_CONF164_octanol
S	-4.055086	-0.523641	1.072854
P	-2.300087	-0.390442	0.330424
O	-1.208659	-0.116183	1.509932
O	-2.032420	0.744496	-0.749220
O	-1.656847	-1.663089	-0.361097
O	2.082404	0.476740	1.990010
N	0.796911	0.352814	2.414679
C	2.159940	0.268288	0.672635
C	3.469268	0.352278	0.043632
C	0.112647	0.070592	1.347134
C	0.918664	0.001495	0.187901
C	-2.626935	2.059656	-0.663610
C	-2.413786	-2.586408	-1.172661
C	3.577914	0.202365	-1.339942
C	4.621654	0.576357	0.799364
C	4.815869	0.275105	-1.955192
C	5.857506	0.648209	0.176504
C	-3.805467	2.169696	-1.596828
C	-2.815294	-2.002913	-2.504591
C	5.959664	0.498314	-1.199439
H	0.636555	-0.216572	-0.827198
H	-2.916958	2.283696	0.364980
H	-1.835291	2.754203	-0.941530
H	-1.750030	-3.438624	-1.305581
H	-3.285492	-2.924325	-0.608735
H	2.694316	0.030309	-1.941413
H	4.565277	0.692642	1.873677
H	-4.187662	3.190844	-1.568920
H	-3.522429	1.947974	-2.626243
H	-4.614568	1.501603	-1.302268
H	-3.266300	-2.791799	-3.107635
H	-3.554926	-1.207624	-2.404658
H	-1.955432	-1.616342	-3.051661
H	4.887549	0.158306	-3.028633
H	6.744844	0.820749	0.771313
H	6.926808	0.554862	-1.681880

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	1.910227
P2	O3	1.630237
P2	O4	1.589138
P2	O5	1.584799
O3	C10	1.344335
O4	C12	1.445830
O5	C13	1.443645
O6	N7	1.359483
O6	C8	1.336017
N7	C10	1.299045
C8	C9	1.455005
C8	C11	1.359011
C9	C15	1.396186
C9	C14	1.395906
C10	C11	1.413598
C11	H21	1.075902
C12	H23	1.089190
C12	H22	1.091927
C12	C18	1.507296
C13	H24	1.088353
C13	H25	1.091820
C13	C19	1.508547
C14	C16	1.384325
C14	H26	1.082643
C15	H27	1.082058
C15	C17	1.385802
C16	H34	1.082153
C16	C20	1.388975
C17	H35	1.082098
C17	C20	1.387849
C18	H29	1.090397
C18	H28	1.090686
C18	H30	1.089843
C19	H33	1.089993
C19	H32	1.090654
C19	H31	1.090601
C20	H36	1.082273

Solvation input


CPCM Dielectric	-0.02533333Eh
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	-1600.38693528	Eh
Nuclear Repulsion	1870.70372925	Eh
Electronic Energy	-3471.09066453	Eh
One Electron Energy	-5914.49188935	Eh
Two Electron Energy	2443.40122483	Eh
Potential Energy	-3195.66017367	Eh
Kinetic Energy	1595.27323839	Eh
Virial Ratio	2.00320553
Dispersion correction	-0.015917796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96098	2.96890	1.00792
y	2.02119	-1.87380	0.14739
z	-20.72973	17.37358	-3.35615
μ [Debye]			8.91493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38693528	Eh
Final Single Point Energy	-1600.40285308
CPCM Dielectric	-0.02533333	Eh
Nuclear Repulsion	1870.70372925	Eh
Dispersion correction	-0.015917796	Eh

Report data

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