thiazopyr_CONF18_gas

Title:	thiazopyr_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378311
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_CONF18_gas
S	3.099911	-0.723830	-1.317812
F	2.998807	1.961906	0.482406
F	2.127964	2.479282	-1.419892
F	1.586505	3.569985	0.351673
F	-3.682785	1.584075	1.250351
F	-3.402410	2.066786	-0.865695
O	-3.590445	-0.797538	-0.321969
O	-2.954286	-1.544286	1.689459
N	-0.453192	1.989550	0.155325
N	2.777595	-1.062300	1.256095
C	-0.169735	-2.271480	0.505531
C	-0.739289	-3.012720	-0.717105
C	-0.256073	-0.773556	0.409362
C	0.885278	0.022214	0.236554
C	-1.495955	-0.127537	0.444744
C	0.722101	1.400034	0.112136
C	-0.616540	-4.514524	-0.488415
C	-0.053202	-2.600112	-2.012687
C	2.232508	-0.594288	0.223181
C	-1.537268	1.255917	0.311873
C	4.587332	-1.184890	-0.382739
C	4.053547	-1.676343	0.972209
C	1.874188	2.362676	-0.114303
C	-2.752400	-0.906386	0.695886
C	-2.801060	2.079319	0.345340
C	-4.874433	-1.391998	-0.164411
H	0.866780	-2.574865	0.643356
H	-0.697061	-2.596201	1.403634
H	-1.803442	-2.779765	-0.815539
H	0.430443	-4.812668	-0.398711
H	-1.046046	-5.074207	-1.319986
H	-1.130174	-4.825766	0.422103
H	1.019179	-2.800516	-1.976636
H	-0.182603	-1.538401	-2.228439
H	-0.465548	-3.151664	-2.858426
H	5.221132	-0.304797	-0.274218
H	5.142200	-1.952603	-0.918040
H	3.909326	-2.761821	0.965415
H	4.758654	-1.454742	1.773494
H	-2.566914	3.111651	0.611282
H	-5.424856	-1.151171	-1.068893
H	-5.395344	-0.983026	0.700931
H	-4.801466	-2.474231	-0.055361

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	1.816414
S1	C19	1.773084
F2	C23	1.334708
F3	C23	1.335126
F4	C23	1.325704
F5	C25	1.357111
F6	C25	1.352178
O7	C24	1.322950
O7	C26	1.423669
O8	C24	1.197857
N9	C20	1.318312
N9	C16	1.315564
N10	C19	1.258200
N10	C22	1.444193
C11	C13	1.503489
C11	H27	1.088761
C11	H28	1.090920
C11	C12	1.539048
C12	C17	1.524067
C12	H29	1.093791
C12	C18	1.522988
C13	C14	1.402068
C13	C15	1.398535
C14	C19	1.481648
C14	C16	1.393016
C15	C24	1.499444
C15	C20	1.390434
C16	C23	1.518308
C17	H31	1.090519
C17	H32	1.090750
C17	H30	1.092296
C18	H34	1.091111
C18	H33	1.091541
C18	H35	1.090648
C20	C25	1.508735
C21	H36	1.089974
C21	H37	1.088030
C21	C22	1.536989
C22	H39	1.090110
C22	H38	1.095038
C25	H40	1.091448
C26	H41	1.085841
C26	H43	1.090158
C26	H42	1.089689

Total SCF energy

	Value	Units
Total Energy	-1777.49952364	Eh
Nuclear Repulsion	2829.66548345	Eh
Electronic Energy	-4607.16500709	Eh
One Electron Energy	-8075.16471550	Eh
Two Electron Energy	3467.99970840	Eh
Potential Energy	-3549.17664209	Eh
Kinetic Energy	1771.67711845	Eh
Virial Ratio	2.00328638
Dispersion correction	-0.025061785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05191	2.49935	0.44744
y	-46.35600	44.97384	-1.38216
z	-4.65572	4.12291	-0.53281
μ [Debye]			3.93319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.49952364	Eh
Final Single Point Energy	-1777.52458543
Nuclear Repulsion	2829.66548345	Eh
Dispersion correction	-0.025061785	Eh

Report data

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