Isoxathion_CONF33_water

Title:	Isoxathion_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382723
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_CONF33_water
S	-1.780659	0.582228	1.761582
P	-2.322754	0.298978	-0.052851
O	-1.182113	0.504778	-1.206610
O	-3.348348	1.315081	-0.706177
O	-2.937002	-1.125180	-0.404259
O	1.942221	-0.769532	-1.541290
N	0.623617	-0.711703	-1.875676
C	2.205513	0.073798	-0.530392
C	3.570052	0.147530	-0.033809
C	0.114059	0.167881	-1.066561
C	1.060787	0.713704	-0.177183
C	-4.435517	1.902971	0.043030
C	-2.778708	-2.305880	0.413255
C	3.848080	0.955422	1.070355
C	4.604625	-0.573153	-0.632789
C	5.137003	1.039828	1.567307
C	5.893135	-0.483144	-0.129726
C	-5.491459	0.900266	0.433503
C	-1.429405	-2.950776	0.229217
C	6.164059	0.320990	0.968900
H	0.910208	1.463931	0.578691
H	-4.028555	2.411309	0.919111
H	-4.843655	2.658715	-0.625102
H	-2.955778	-2.048316	1.458431
H	-3.578008	-2.970113	0.090104
H	3.055789	1.516773	1.548459
H	4.417007	-1.206255	-1.489691
H	-6.328057	1.436821	0.881852
H	-5.869569	0.355208	-0.431162
H	-5.131565	0.182944	1.172208
H	-1.236938	-3.189346	-0.816372
H	-0.621115	-2.320453	0.601740
H	-1.406962	-3.883591	0.794100
H	5.339541	1.667453	2.424674
H	6.688641	-1.045454	-0.599945
H	7.171350	0.387879	1.358041

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	1.914749
P2	O5	1.590287
P2	O4	1.584659
P2	O3	1.635413
O3	C10	1.346542
O4	C12	1.445290
O5	C13	1.444797
O6	N7	1.361571
O6	C8	1.342551
N7	C10	1.299225
C8	C9	1.453959
C8	C11	1.358173
C9	C15	1.395888
C9	C14	1.396126
C10	C11	1.408975
C11	H21	1.075574
C12	C18	1.507614
C12	H23	1.088176
C12	H22	1.091578
C13	C19	1.506778
C13	H24	1.090911
C13	H25	1.088353
C14	C16	1.383983
C14	H26	1.082323
C15	H27	1.081804
C15	C17	1.386157
C16	H34	1.081671
C16	C20	1.389123
C17	H35	1.081725
C17	C20	1.388168
C18	H29	1.089817
C18	H28	1.090323
C18	H30	1.090761
C19	H32	1.090602
C19	H33	1.090752
C19	H31	1.089594
C20	H36	1.081915

Solvation input


CPCM Dielectric	-0.02601756Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37659170	Eh
Nuclear Repulsion	1876.58534020	Eh
Electronic Energy	-3476.96193190	Eh
One Electron Energy	-5927.12062717	Eh
Two Electron Energy	2450.15869527	Eh
Potential Energy	-3195.64950004	Eh
Kinetic Energy	1595.27290835	Eh
Virial Ratio	2.00319925
Dispersion correction	-0.016160813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.05499	5.92442	-0.13057
y	-5.08752	5.28337	0.19585
z	7.27835	-5.77498	1.50337
μ [Debye]			3.86782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3765917	Eh
Final Single Point Energy	-1600.39275251
CPCM Dielectric	-0.02601756	Eh
Nuclear Repulsion	1876.5853402	Eh
Dispersion correction	-0.016160813	Eh

Report data

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