Isoxathion_CONF41_octanol

Title:	Isoxathion_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382787
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_CONF41_octanol
S	-1.794217	-0.793280	1.649609
P	-2.377830	-0.204806	-0.075516
O	-1.199607	0.014589	-1.185034
O	-3.054196	1.220888	-0.220134
O	-3.413884	-1.131453	-0.843469
O	2.033885	-0.987354	-1.144923
N	0.735951	-1.134533	-1.513280
C	2.177845	0.081869	-0.351153
C	3.515553	0.392135	0.128683
C	0.112317	-0.148989	-0.943285
C	0.965687	0.671390	-0.178428
C	-4.257120	1.550097	0.514833
C	-3.448648	-2.567202	-0.716932
C	4.618868	-0.366764	-0.266899
C	3.702776	1.468961	0.996865
C	5.883502	-0.050033	0.202402
C	4.969358	1.780081	1.460662
C	-3.938438	2.423594	1.700733
C	-2.346143	-3.237813	-1.496947
C	6.063909	1.021415	1.065782
H	0.708635	1.549286	0.389247
H	-4.898945	2.067946	-0.196822
H	-4.781426	0.644095	0.827248
H	-3.408313	-2.838562	0.339926
H	-4.427301	-2.853037	-1.098780
H	4.502399	-1.205209	-0.940861
H	2.858043	2.066030	1.316323
H	-3.336527	1.895716	2.439838
H	-3.410732	3.329148	1.401055
H	-4.870982	2.724192	2.180110
H	-2.347372	-2.926752	-2.541764
H	-1.360217	-3.041029	-1.074881
H	-2.503413	-4.316829	-1.469632
H	6.732145	-0.643344	-0.111931
H	5.101761	2.615992	2.134869
H	7.053974	1.266024	1.427959

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	1.913887
P2	O3	1.633210
P2	O4	1.584610
P2	O5	1.588028
O3	C10	1.344003
O4	C12	1.447612
O5	C13	1.441733
O6	C8	1.339415
O6	N7	1.357196
N7	C10	1.298118
C8	C9	1.454638
C8	C11	1.358932
C9	C15	1.395832
C9	C14	1.396323
C10	C11	1.409350
C11	H21	1.076583
C12	H22	1.089293
C12	H23	1.092401
C12	C18	1.506955
C13	H24	1.091885
C13	H25	1.088702
C13	C19	1.507866
C14	C16	1.385591
C14	H26	1.082026
C15	H27	1.082644
C15	C17	1.384245
C16	H34	1.082136
C16	C20	1.387794
C17	H35	1.082050
C17	C20	1.389081
C18	H29	1.090096
C18	H28	1.089600
C18	H30	1.090779
C19	H32	1.090373
C19	H31	1.090139
C19	H33	1.090759
C20	H36	1.082236

Solvation input


CPCM Dielectric	-0.02280031Eh
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	-1600.38670465	Eh
Nuclear Repulsion	1865.83625939	Eh
Electronic Energy	-3466.22296404	Eh
One Electron Energy	-5905.69854468	Eh
Two Electron Energy	2439.47558064	Eh
Potential Energy	-3195.67037084	Eh
Kinetic Energy	1595.28366619	Eh
Virial Ratio	2.00319883
Dispersion correction	-0.015548137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63583	5.21400	-0.42184
y	1.63829	-0.65796	0.98033
z	4.42244	-3.68900	0.73344
μ [Debye]			3.29153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38670465	Eh
Final Single Point Energy	-1600.40225278
CPCM Dielectric	-0.02280031	Eh
Nuclear Repulsion	1865.83625939	Eh
Dispersion correction	-0.015548137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License