Isoxathion_CONF10_octanol

Title:	Isoxathion_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382818
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_CONF10_octanol
S	-1.953785	-0.571103	1.855985
P	-2.228188	-0.326622	-0.022904
O	-1.339494	0.846743	-0.730698
O	-3.667270	0.122531	-0.510716
O	-1.872648	-1.531854	-0.990064
O	1.858364	1.936875	-0.775925
N	0.522381	2.090119	-0.980834
C	2.117720	0.723642	-0.279068
C	3.503908	0.389132	0.011906
C	-0.007573	0.964975	-0.607659
C	0.953058	0.035509	-0.148767
C	-4.563126	0.906707	0.309714
C	-2.055057	-2.915593	-0.618366
C	4.545131	1.244380	-0.353090
C	3.799810	-0.802048	0.676805
C	5.855649	0.911638	-0.049659
C	5.111618	-1.128758	0.974930
C	-4.126535	2.344190	0.433683
C	-3.508240	-3.312456	-0.553442
C	6.143638	-0.271907	0.615377
H	0.810366	-0.968849	0.209946
H	-5.525923	0.831865	-0.192516
H	-4.657127	0.434454	1.289388
H	-1.530852	-3.475628	-1.390977
H	-1.552105	-3.102166	0.332575
H	4.344864	2.171733	-0.873159
H	3.005817	-1.476168	0.971759
H	-3.198030	2.447979	0.996054
H	-4.000475	2.813012	-0.542013
H	-4.896730	2.897309	0.972869
H	-4.033186	-2.828371	0.271185
H	-4.029510	-3.085705	-1.483493
H	-3.570245	-4.389457	-0.390767
H	6.655151	1.582534	-0.335057
H	5.328008	-2.053615	1.493366
H	7.168613	-0.526880	0.851524

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	1.914495
P2	O3	1.633259
P2	O4	1.584505
P2	O5	1.585683
O3	C10	1.342807
O4	C12	1.445889
O5	C13	1.444357
O6	N7	1.360265
O6	C8	1.336438
N7	C10	1.298484
C8	C9	1.455362
C8	C11	1.359023
C9	C14	1.396000
C9	C15	1.395908
C10	C11	1.413259
C11	H21	1.075998
C12	C18	1.507427
C12	H22	1.088492
C12	H23	1.091614
C13	C19	1.507798
C13	H24	1.088741
C13	H25	1.091815
C14	C16	1.385729
C14	H26	1.081925
C15	C17	1.384362
C15	H27	1.082525
C16	H34	1.082015
C16	C20	1.387800
C17	H35	1.082110
C17	C20	1.388718
C18	H28	1.090484
C18	H30	1.090808
C18	H29	1.089802
C19	H31	1.090833
C19	H33	1.090981
C19	H32	1.090015
C20	H36	1.082289

Solvation input


CPCM Dielectric	-0.02383084Eh
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	-1600.38824043	Eh
Nuclear Repulsion	1870.75730615	Eh
Electronic Energy	-3471.14554658	Eh
One Electron Energy	-5915.10836193	Eh
Two Electron Energy	2443.96281534	Eh
Potential Energy	-3195.66838644	Eh
Kinetic Energy	1595.28014601	Eh
Virial Ratio	2.00320200
Dispersion correction	-0.015651849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06195	6.98953	-0.07242
y	-7.98830	5.96779	-2.02051
z	1.77794	-1.48635	0.29159
μ [Debye]			5.19221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38824043	Eh
Final Single Point Energy	-1600.40389228
CPCM Dielectric	-0.02383084	Eh
Nuclear Repulsion	1870.75730615	Eh
Dispersion correction	-0.015651849	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License