Isoxathion_CONF111_octanol

Title:	Isoxathion_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382814
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_CONF111_octanol
S	-1.742089	0.982488	1.896745
P	-2.283015	-0.078460	0.398873
O	-1.205172	-0.060591	-0.843356
O	-3.591554	0.314357	-0.402185
O	-2.497066	-1.603549	0.750786
O	1.935839	-1.335690	-0.730891
N	0.603524	-1.450198	-0.964865
C	2.229461	-0.105593	-0.289091
C	3.620330	0.199364	0.007423
C	0.108103	-0.288647	-0.660845
C	1.086246	0.625463	-0.220734
C	-3.881367	1.675089	-0.802438
C	-3.278563	-2.561117	-0.006055
C	3.939101	1.413535	0.617750
C	4.643223	-0.696671	-0.307940
C	5.256311	1.725807	0.905341
C	5.959773	-0.377057	-0.017111
C	-4.910954	2.287991	0.109888
C	-2.773032	-2.809179	-1.405394
C	6.271059	0.832308	0.588219
H	0.949980	1.649448	0.080287
H	-2.967667	2.272623	-0.820678
H	-4.249232	1.604206	-1.825034
H	-3.215413	-3.471750	0.586619
H	-4.320579	-2.239248	-0.011437
H	3.157881	2.117234	0.875353
H	4.423319	-1.642395	-0.785599
H	-4.533746	2.394272	1.125882
H	-5.166049	3.281465	-0.259115
H	-5.825484	1.696511	0.134545
H	-1.721033	-3.093206	-1.412461
H	-3.343638	-3.638316	-1.826332
H	-2.912522	-1.952963	-2.064375
H	5.490451	2.669137	1.380956
H	6.745752	-1.077543	-0.266737
H	7.300449	1.077164	0.815042

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	1.913591
P2	O3	1.644749
P2	O4	1.583753
P2	O5	1.579733
O3	C10	1.345367
O4	C12	1.447683
O5	C13	1.449304
O6	N7	1.357542
O6	C8	1.339604
N7	C10	1.298873
C8	C9	1.454454
C8	C11	1.358696
C9	C14	1.395824
C9	C15	1.395938
C10	C11	1.409276
C11	H21	1.075977
C12	C18	1.506000
C12	H22	1.091892
C12	H23	1.089060
C13	H25	1.090608
C13	H24	1.088349
C13	C19	1.508392
C14	C16	1.383931
C14	H26	1.082523
C15	C17	1.385655
C15	H27	1.082086
C16	H34	1.082083
C16	C20	1.388748
C17	H35	1.082015
C17	C20	1.387763
C18	H28	1.088956
C18	H30	1.089413
C18	H29	1.090058
C19	H31	1.089689
C19	H33	1.089412
C19	H32	1.090985
C20	H36	1.082149

Solvation input


CPCM Dielectric	-0.02308311Eh
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	-1600.38528816	Eh
Nuclear Repulsion	1866.45587119	Eh
Electronic Energy	-3466.84115936	Eh
One Electron Energy	-5906.95370990	Eh
Two Electron Energy	2440.11255055	Eh
Potential Energy	-3195.66069714	Eh
Kinetic Energy	1595.27540897	Eh
Virial Ratio	2.00320313
Dispersion correction	-0.015861771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.78430	7.53805	-0.24624
y	1.96672	-1.05279	0.91393
z	-5.25427	4.23176	-1.02251
μ [Debye]			3.54162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38528816	Eh
Final Single Point Energy	-1600.40114994
CPCM Dielectric	-0.02308311	Eh
Nuclear Repulsion	1866.45587119	Eh
Dispersion correction	-0.015861771	Eh

Report data

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