thiazopyr_CONF9_gas

Title:	thiazopyr_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378302
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17F5N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
thiazopyr_CONF9_gas
S	2.554673	-0.896885	-2.036623
F	1.476780	3.656937	0.027958
F	2.540822	2.285543	1.293111
F	2.700102	2.128992	-0.851588
F	-3.783746	1.392928	1.196900
F	-3.351588	2.501782	-0.637029
O	-3.557307	-0.486940	-1.002543
O	-3.197888	-1.668167	0.862208
N	-0.489876	2.031043	0.364215
N	2.994618	-0.718539	0.538892
C	-0.234258	-2.205278	-0.261372
C	0.363183	-2.967596	0.937715
C	-0.344103	-0.716927	-0.067856
C	0.804931	0.086389	-0.084415
C	-1.571354	-0.074718	0.115006
C	0.669404	1.453424	0.135935
C	0.468629	-4.444881	0.574825
C	-0.430577	-2.778957	2.222859
C	2.139004	-0.498730	-0.356007
C	-1.585461	1.299979	0.332145
C	4.272870	-1.150193	-1.504090
C	4.188434	-1.342387	0.019408
C	1.859070	2.394474	0.153143
C	-2.859254	-0.842313	0.064213
C	-2.834663	2.114763	0.551224
C	-4.854523	-1.058384	-1.139763
H	-1.209171	-2.635316	-0.492623
H	0.392600	-2.397932	-1.135860
H	1.372279	-2.587693	1.112489
H	1.065887	-4.599087	-0.325687
H	-0.518501	-4.877870	0.398211
H	0.934109	-5.012504	1.381256
H	-0.500843	-1.730362	2.512840
H	0.056866	-3.308572	3.042389
H	-1.445806	-3.162896	2.131162
H	4.853405	-0.267147	-1.769800
H	4.698910	-2.013994	-2.010084
H	4.145962	-2.405002	0.278327
H	5.067303	-0.929347	0.514328
H	-2.605800	3.004016	1.141271
H	-4.803393	-2.141169	-1.253820
H	-5.279610	-0.616009	-2.035506
H	-5.482694	-0.822740	-0.281252

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	C19	1.776451
S1	C21	1.816578
F2	C23	1.325002
F3	C23	1.332734
F4	C23	1.336899
F5	C25	1.355987
F6	C25	1.352383
O7	C24	1.323456
O7	C26	1.424130
O8	C24	1.197290
N9	C20	1.317494
N9	C16	1.315175
N10	C19	1.257472
N10	C22	1.443692
C11	H27	1.090351
C11	C13	1.504893
C11	H28	1.093067
C11	C12	1.541387
C12	C17	1.524854
C12	H29	1.092313
C12	C18	1.522247
C13	C15	1.397146
C13	C14	1.402095
C14	C19	1.481849
C14	C16	1.391297
C15	C20	1.391812
C15	C24	1.500156
C16	C23	1.516963
C17	H32	1.090504
C17	H30	1.091521
C17	H31	1.092290
C18	H34	1.090744
C18	H33	1.090219
C18	H35	1.089269
C20	C25	1.507440
C21	C22	1.537893
C21	H37	1.087976
C21	H36	1.089676
C22	H39	1.089935
C22	H38	1.094529
C25	H40	1.091469
C26	H43	1.089572
C26	H41	1.089976
C26	H42	1.085703

Total SCF energy

	Value	Units
Total Energy	-1777.49929584	Eh
Nuclear Repulsion	2822.39121093	Eh
Electronic Energy	-4599.89050677	Eh
One Electron Energy	-8060.73257955	Eh
Two Electron Energy	3460.84207278	Eh
Potential Energy	-3549.17921157	Eh
Kinetic Energy	1771.67991572	Eh
Virial Ratio	2.00328467
Dispersion correction	-0.024864287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.85566	-0.33849	0.51718
y	-45.81256	44.53262	-1.27994
z	2.45373	-3.23944	-0.78571
μ [Debye]			4.03742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.49929584	Eh
Final Single Point Energy	-1777.52416013
Nuclear Repulsion	2822.39121093	Eh
Dispersion correction	-0.024864287	Eh

Report data

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