Isoxathion_CONF105_gas

Title:	Isoxathion_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382868
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_CONF105_gas
S	-1.713332	-1.219251	1.655550
P	-2.217087	-0.752294	-0.134394
O	-1.033169	-0.938971	-1.248993
O	-2.744460	0.718267	-0.394537
O	-3.352211	-1.602271	-0.840172
O	1.671339	1.070629	-1.622646
N	0.421123	0.671573	-1.961661
C	2.134864	0.351140	-0.595458
C	3.469296	0.656413	-0.101950
C	0.142995	-0.293122	-1.138978
C	1.191703	-0.555715	-0.229148
C	-2.713041	1.766964	0.584474
C	-3.408333	-3.031646	-0.700349
C	4.015990	-0.103141	0.932201
C	4.215821	1.703042	-0.643507
C	5.281746	0.176543	1.415240
C	5.482119	1.978892	-0.155624
C	-1.370015	2.457400	0.624431
C	-4.491697	-3.424410	0.276217
C	6.019071	1.220045	0.873407
H	1.210380	-1.288880	0.557280
H	-3.500088	2.454644	0.277811
H	-2.974295	1.364857	1.565492
H	-3.610246	-3.420335	-1.698195
H	-2.442410	-3.430024	-0.379252
H	3.451052	-0.920468	1.361328
H	3.811014	2.304041	-1.446072
H	-1.428634	3.324406	1.283255
H	-0.595126	1.797418	1.015573
H	-1.069846	2.800295	-0.364763
H	-4.569286	-4.511080	0.319450
H	-4.264048	-3.060673	1.277334
H	-5.460325	-3.029319	-0.028182
H	5.693773	-0.421265	2.217094
H	6.052069	2.792835	-0.583199
H	7.008682	1.439439	1.251441

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	1.917216
P2	O3	1.636717
P2	O4	1.583776
P2	O5	1.584011
O3	C10	1.346323
O4	C12	1.434997
O5	C13	1.437294
O6	N7	1.355440
O6	C8	1.337025
N7	C10	1.297998
C8	C9	1.455146
C8	C11	1.358721
C9	C15	1.394997
C9	C14	1.394728
C10	C11	1.412988
C11	H21	1.075337
C12	H23	1.091943
C12	C18	1.510635
C12	H22	1.089215
C13	H24	1.089745
C13	H25	1.093076
C13	C19	1.510504
C14	C16	1.383361
C14	H26	1.082279
C15	H27	1.081286
C15	C17	1.384787
C16	H34	1.081716
C16	C20	1.387850
C17	H35	1.081742
C17	C20	1.386748
C18	H29	1.090423
C18	H28	1.090497
C18	H30	1.089120
C19	H33	1.089493
C19	H32	1.089203
C19	H31	1.090294
C20	H36	1.081838

Total SCF energy

	Value	Units
Total Energy	-1600.36768642	Eh
Nuclear Repulsion	1885.18400218	Eh
Electronic Energy	-3485.55168860	Eh
One Electron Energy	-5943.35273225	Eh
Two Electron Energy	2457.80104365	Eh
Potential Energy	-3195.68234837	Eh
Kinetic Energy	1595.31466195	Eh
Virial Ratio	2.00316742
Dispersion correction	-0.016306114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02017	2.49250	0.47233
y	0.45203	-0.62080	-0.16877
z	7.29594	-6.56866	0.72727
μ [Debye]			2.24558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36768642	Eh
Final Single Point Energy	-1600.38399253
Nuclear Repulsion	1885.18400218	Eh
Dispersion correction	-0.016306114	Eh

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