thiazopyr_CONF13_gas

Title:	thiazopyr_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378314
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_CONF13_gas
S	2.939726	-1.169948	-1.180187
F	1.443282	3.649562	-0.679182
F	2.397724	2.730530	1.012083
F	2.787921	2.000783	-0.977264
F	-3.749420	1.678277	0.988029
F	-3.453127	2.018181	-1.149982
O	-3.581729	-0.809843	-0.392566
O	-2.951893	-1.374080	1.680528
N	-0.510828	2.087717	-0.060565
N	2.928490	-0.346774	1.304112
C	-0.116614	-2.122082	0.660083
C	-0.759924	-3.064156	-0.372049
C	-0.255964	-0.650028	0.377550
C	0.866302	0.160875	0.177226
C	-1.511920	-0.033019	0.338088
C	0.676168	1.524908	-0.031668
C	-0.605266	-4.503244	0.106521
C	-0.177909	-2.883709	-1.767512
C	2.237273	-0.399608	0.254504
C	-1.582470	1.336440	0.108876
C	4.548593	-1.174639	-0.335870
C	4.208624	-0.998723	1.153933
C	1.837653	2.490034	-0.174272
C	-2.754198	-0.815507	0.639327
C	-2.865628	2.129706	0.062276
C	-4.851779	-1.423921	-0.205536
H	0.939990	-2.380466	0.743974
H	-0.552992	-2.317867	1.642046
H	-1.830989	-2.858352	-0.431912
H	-1.063830	-4.651592	1.085146
H	0.448278	-4.780324	0.185203
H	-1.075737	-5.199364	-0.588709
H	-0.288413	-1.860100	-2.129222
H	-0.684334	-3.534730	-2.481053
H	0.884047	-3.131165	-1.787890
H	5.148056	-0.348348	-0.717162
H	5.072132	-2.107360	-0.536235
H	4.149950	-1.967855	1.659229
H	4.979251	-0.421248	1.664672
H	-2.657715	3.183447	0.256463
H	-5.386844	-1.287256	-1.140402
H	-5.404052	-0.948802	0.604843
H	-4.752510	-2.488070	0.009032

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	C21	1.816961
S1	C19	1.773472
F2	C23	1.324752
F3	C23	1.333775
F4	C23	1.336852
F5	C25	1.357164
F6	C25	1.351726
O7	C24	1.322741
O7	C26	1.423060
O8	C24	1.197993
N9	C20	1.319676
N9	C16	1.313982
N10	C19	1.257875
N10	C22	1.444415
C11	C13	1.505386
C11	H27	1.090968
C11	H28	1.092249
C11	C12	1.538391
C12	H29	1.092300
C12	C17	1.524442
C12	C18	1.522701
C13	C14	1.398990
C13	C15	1.399887
C14	C19	1.483130
C14	C16	1.392973
C15	C24	1.498762
C15	C20	1.390300
C16	C23	1.516856
C17	H30	1.090869
C17	H32	1.090537
C17	H31	1.092208
C18	H33	1.091247
C18	H35	1.090596
C18	H34	1.090612
C20	C25	1.509284
C21	H37	1.088213
C21	C22	1.538193
C21	H36	1.089723
C22	H38	1.094524
C22	H39	1.090045
C25	H40	1.091470
C26	H41	1.085793
C26	H43	1.090095
C26	H42	1.089705

Total SCF energy

	Value	Units
Total Energy	-1777.49950338	Eh
Nuclear Repulsion	2824.21595392	Eh
Electronic Energy	-4601.71545730	Eh
One Electron Energy	-8064.30198017	Eh
Two Electron Energy	3462.58652287	Eh
Potential Energy	-3549.17220617	Eh
Kinetic Energy	1771.67270279	Eh
Virial Ratio	2.00328887
Dispersion correction	-0.024979358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50698	1.96203	0.45505
y	-46.52060	45.02258	-1.49802
z	-0.88494	0.43691	-0.44802
μ [Debye]			4.13921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.49950338	Eh
Final Single Point Energy	-1777.52448273
Nuclear Repulsion	2824.21595392	Eh
Dispersion correction	-0.024979358	Eh

Report data

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