Isoxathion_CONF155_octanol

Title:	Isoxathion_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382802
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_CONF155_octanol
S	-1.762248	0.617747	1.891124
P	-2.266289	-0.069784	0.181262
O	-1.150435	0.179362	-1.002749
O	-3.535392	0.528071	-0.552121
O	-2.532020	-1.627714	0.185357
O	1.933768	-1.218840	-0.759785
N	0.606326	-1.290732	-1.031377
C	2.263813	0.015607	-0.356621
C	3.655740	0.273194	-0.022289
C	0.149838	-0.099239	-0.790253
C	1.148781	0.792747	-0.354190
C	-3.835500	1.943162	-0.548740
C	-2.874905	-2.399540	-0.992404
C	4.027853	1.535651	0.443092
C	4.628615	-0.719252	-0.157243
C	5.348086	1.800603	0.763437
C	5.948331	-0.446459	0.164612
C	-4.937614	2.243676	0.433893
C	-3.120276	-3.818934	-0.555199
C	6.313199	0.811363	0.623823
H	1.040405	1.830296	-0.088956
H	-2.940289	2.526178	-0.322729
H	-4.135236	2.181878	-1.568447
H	-3.766242	-1.977697	-1.458903
H	-2.052642	-2.349420	-1.707847
H	3.286158	2.315946	0.557974
H	4.365978	-1.705738	-0.515892
H	-5.191329	3.302543	0.373722
H	-5.838481	1.670813	0.212450
H	-4.629406	2.030104	1.457261
H	-3.380169	-4.417591	-1.428549
H	-2.231755	-4.257753	-0.100655
H	-3.946413	-3.883597	0.153168
H	5.624314	2.782563	1.124618
H	6.694659	-1.222346	0.055006
H	7.345197	1.020113	0.874136

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	1.910598
P2	O3	1.645930
P2	O4	1.583005
P2	O5	1.580435
O3	C10	1.346656
O4	C12	1.446568
O5	C13	1.449278
O6	C8	1.339899
O6	N7	1.356847
N7	C10	1.298529
C8	C9	1.454507
C8	C11	1.359135
C9	C14	1.396010
C9	C15	1.396298
C10	C11	1.408431
C11	H21	1.076384
C12	H22	1.091967
C12	H23	1.089325
C12	C18	1.506828
C13	C19	1.505335
C13	H25	1.091094
C13	H24	1.090896
C14	H26	1.082668
C14	C16	1.384137
C15	C17	1.385517
C15	H27	1.082018
C16	C20	1.389076
C16	H34	1.082127
C17	H35	1.082137
C17	C20	1.387847
C18	H28	1.090500
C18	H30	1.089902
C18	H29	1.090307
C19	H33	1.090169
C19	H32	1.090249
C19	H31	1.090264
C20	H36	1.082244

Solvation input


CPCM Dielectric	-0.02345340Eh
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	-1600.38845196	Eh
Nuclear Repulsion	1853.49465935	Eh
Electronic Energy	-3453.88311131	Eh
One Electron Energy	-5881.03403295	Eh
Two Electron Energy	2427.15092164	Eh
Potential Energy	-3195.66700618	Eh
Kinetic Energy	1595.27855422	Eh
Virial Ratio	2.00320314
Dispersion correction	-0.015039804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70319	7.82768	0.12450
y	0.38563	0.84948	1.23511
z	-2.45113	1.34297	-1.10816
μ [Debye]			4.22963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38845196	Eh
Final Single Point Energy	-1600.40349176
CPCM Dielectric	-0.0234534	Eh
Nuclear Repulsion	1853.49465935	Eh
Dispersion correction	-0.015039804	Eh

Report data

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