Isoxathion_CONF138_octanol

Title:	Isoxathion_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382805
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_CONF138_octanol
S	-1.939354	1.892628	1.466217
P	-2.268349	0.538377	0.157110
O	-1.287867	0.540762	-1.151946
O	-3.608098	0.617189	-0.689882
O	-2.135697	-0.922352	0.760892
O	1.963425	0.014814	-1.905217
N	0.651779	0.167268	-2.233200
C	2.125757	0.103709	-0.582533
C	3.470154	-0.040251	-0.045945
C	0.040600	0.353678	-1.102264
C	0.919351	0.322244	0.003614
C	-4.847392	1.109570	-0.136093
C	-2.446044	-2.140180	0.035671
C	3.695551	0.199905	1.310572
C	4.539201	-0.415971	-0.861386
C	4.966311	0.064362	1.842324
C	5.808880	-0.548920	-0.322023
C	-5.469013	0.141602	0.838604
C	-1.193676	-2.932255	-0.238480
C	6.027087	-0.310700	1.027785
H	0.697122	0.438961	1.049926
H	-4.671585	2.082121	0.327602
H	-5.490774	1.261117	-1.000879
H	-3.125478	-2.695815	0.680662
H	-2.977720	-1.918780	-0.890767
H	2.878975	0.499400	1.955063
H	4.390592	-0.610931	-1.915326
H	-6.444125	0.526303	1.140048
H	-5.623733	-0.839180	0.388387
H	-4.871488	0.023863	1.743455
H	-1.477808	-3.895652	-0.663964
H	-0.539475	-2.437229	-0.955884
H	-0.631376	-3.125633	0.675004
H	5.128928	0.255222	2.894960
H	6.631206	-0.842013	-0.961339
H	7.020519	-0.416189	1.443948

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	1.912066
P2	O4	1.586989
P2	O3	1.635536
P2	O5	1.586152
O3	C10	1.342495
O4	C12	1.443943
O5	C13	1.450988
O6	C8	1.335570
O6	N7	1.360599
N7	C10	1.298963
C8	C11	1.358949
C8	C9	1.454666
C9	C15	1.396056
C9	C14	1.395929
C10	C11	1.412854
C11	H21	1.076001
C12	C18	1.507783
C12	H23	1.088468
C12	H22	1.091685
C13	H25	1.090864
C13	C19	1.506973
C13	H24	1.089208
C14	C16	1.384183
C14	H26	1.082526
C15	C17	1.385883
C15	H27	1.082074
C16	H34	1.082088
C16	C20	1.389025
C17	C20	1.387928
C17	H35	1.082058
C18	H28	1.090737
C18	H29	1.090214
C18	H30	1.090713
C19	H32	1.089816
C19	H31	1.090826
C19	H33	1.089968
C20	H36	1.082232

Solvation input


CPCM Dielectric	-0.02488067Eh
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	-1600.38704788	Eh
Nuclear Repulsion	1879.58188739	Eh
Electronic Energy	-3479.96893527	Eh
One Electron Energy	-5932.47651832	Eh
Two Electron Energy	2452.50758305	Eh
Potential Energy	-3195.65487859	Eh
Kinetic Energy	1595.26783072	Eh
Virial Ratio	2.00320900
Dispersion correction	-0.016649109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45326	5.91355	-0.53971
y	-12.53038	10.85590	-1.67448
z	5.30468	-4.27778	1.02690
μ [Debye]			5.17785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38704788	Eh
Final Single Point Energy	-1600.40369698
CPCM Dielectric	-0.02488067	Eh
Nuclear Repulsion	1879.58188739	Eh
Dispersion correction	-0.016649109	Eh

Report data

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