Isoxathion_CONF51_gas

Title:	Isoxathion_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382834
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_CONF51_gas
S	-4.000463	-0.212499	1.438831
P	-2.637932	-0.207433	0.106064
O	-1.238494	0.337898	0.778478
O	-2.862136	0.663078	-1.198532
O	-2.227630	-1.579893	-0.580198
O	1.487107	0.563813	-1.257574
N	0.139086	0.569454	-1.082401
C	2.112049	0.377442	-0.093252
C	3.567237	0.344874	-0.100756
C	-0.034883	0.377463	0.189133
C	1.184884	0.247648	0.891131
C	-3.534029	1.928843	-1.160084
C	-2.339940	-2.832975	0.104186
C	4.266574	0.363067	1.105515
C	4.280619	0.294035	-1.298419
C	5.649416	0.327193	1.115726
C	5.664864	0.258338	-1.282413
C	-2.699437	3.017081	-0.522101
C	-1.287744	-3.009687	1.176408
C	6.353620	0.274084	-0.078840
H	1.323132	0.076148	1.943894
H	-3.739056	2.160475	-2.203981
H	-4.489368	1.814834	-0.642038
H	-3.342669	-2.928435	0.527045
H	-2.228063	-3.583059	-0.677361
H	3.728837	0.416766	2.043251
H	3.757787	0.277087	-2.244759
H	-2.569108	2.854820	0.547722
H	-1.717450	3.085594	-0.988814
H	-3.203085	3.976024	-0.647538
H	-1.445245	-2.326682	2.011086
H	-1.341038	-4.025130	1.569885
H	-0.284173	-2.856370	0.779620
H	6.179418	0.344547	2.058511
H	6.207844	0.217023	-2.217088
H	7.435057	0.247268	-0.071084

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	1.905986
P2	O3	1.645586
P2	O5	1.588380
P2	O4	1.584307
O3	C10	1.340736
O4	C12	1.433555
O5	C13	1.432204
O6	C8	1.334516
O6	N7	1.359367
N7	C10	1.297661
C8	C9	1.455572
C8	C11	1.358489
C9	C14	1.394451
C9	C15	1.394953
C10	C11	1.413324
C11	H21	1.075563
C12	H22	1.088766
C12	C18	1.512557
C12	H23	1.092722
C13	H24	1.092423
C13	H25	1.089017
C13	C19	1.512615
C14	C16	1.383345
C14	H26	1.082309
C15	C17	1.384798
C15	H27	1.081295
C16	H34	1.081687
C16	C20	1.387700
C17	C20	1.386802
C17	H35	1.081735
C18	H30	1.090398
C18	H28	1.089879
C18	H29	1.089410
C19	H33	1.090001
C19	H32	1.090316
C19	H31	1.089949
C20	H36	1.081797

Total SCF energy

	Value	Units
Total Energy	-1600.36619193	Eh
Nuclear Repulsion	1881.37980537	Eh
Electronic Energy	-3481.74599730	Eh
One Electron Energy	-5935.89565824	Eh
Two Electron Energy	2454.14966094	Eh
Potential Energy	-3195.68880273	Eh
Kinetic Energy	1595.32261080	Eh
Virial Ratio	2.00316148
Dispersion correction	-0.016245083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.53289	-5.05699	1.47590
y	-0.84682	0.64350	-0.20331
z	1.47997	-1.26455	0.21542
μ [Debye]			3.82625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36619193	Eh
Final Single Point Energy	-1600.38243701
Nuclear Repulsion	1881.37980537	Eh
Dispersion correction	-0.016245083	Eh

Report data

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