thiazopyr_CONF19_water

Title:	thiazopyr_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378279
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_CONF19_water
S	2.531193	-0.791872	-2.107315
F	2.764620	2.178586	-0.780162
F	1.541164	3.725158	0.058608
F	2.558951	2.352772	1.357231
F	-3.236742	1.755908	2.035694
F	-3.785952	1.891847	-0.068964
O	-3.265306	-0.867129	-1.164284
O	-3.452906	-1.065473	1.057063
N	-0.442222	2.118533	0.468782
N	2.962616	-0.741822	0.473491
C	-0.298229	-2.073329	-0.448689
C	0.230602	-2.935644	0.712191
C	-0.357450	-0.599676	-0.156013
C	0.810010	0.179240	-0.128579
C	-1.560018	0.049028	0.122102
C	0.700362	1.531586	0.170487
C	0.359099	-4.375402	0.232427
C	-0.654532	-2.854450	1.947342
C	2.125198	-0.437734	-0.423433
C	-1.546814	1.400506	0.450718
C	4.220718	-1.207421	-1.577799
C	4.110882	-1.439216	-0.068474
C	1.900550	2.453717	0.198559
C	-2.862671	-0.692816	0.075695
C	-2.790876	2.161561	0.817965
C	-4.500022	-1.567781	-1.365071
H	-1.282305	-2.449227	-0.733350
H	0.339132	-2.235746	-1.320106
H	1.226732	-2.579731	0.982270
H	1.022808	-4.452756	-0.630378
H	-0.612898	-4.782031	-0.056324
H	0.763046	-5.013941	1.019323
H	-0.745904	-1.835720	2.327411
H	-0.237341	-3.462218	2.751562
H	-1.658434	-3.229775	1.739012
H	4.878546	-0.374527	-1.817981
H	4.568041	-2.092273	-2.104613
H	3.984106	-2.500485	0.155641
H	5.018950	-1.114505	0.435600
H	-2.615099	3.236478	0.840668
H	-4.647866	-1.601850	-2.439672
H	-5.330761	-1.038311	-0.900690
H	-4.442596	-2.582128	-0.972738

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	1.767966
S1	C21	1.818671
F2	C23	1.334245
F3	C23	1.328648
F4	C23	1.336489
F5	C25	1.358755
F6	C25	1.359987
O7	C24	1.315313
O7	C26	1.433789
O8	C24	1.204298
N9	C20	1.317578
N9	C16	1.318706
N10	C19	1.264204
N10	C22	1.448654
C11	H27	1.091209
C11	C13	1.503602
C11	H28	1.091776
C11	C12	1.539770
C12	C17	1.523019
C12	H29	1.091738
C12	C18	1.521727
C13	C15	1.394394
C13	C14	1.403718
C14	C19	1.482334
C14	C16	1.389353
C15	C20	1.390919
C15	C24	1.499797
C16	C23	1.513792
C17	H32	1.090922
C17	H30	1.091295
C17	H31	1.092475
C18	H34	1.090963
C18	H33	1.091152
C18	H35	1.091828
C20	C25	1.503917
C21	C22	1.530965
C21	H37	1.086798
C21	H36	1.088181
C22	H39	1.088171
C22	H38	1.092058
C25	H40	1.089431
C26	H42	1.089089
C26	H43	1.089093
C26	H41	1.085258

Solvation input


CPCM Dielectric	-0.03352266Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.51557872	Eh
Nuclear Repulsion	2822.64699018	Eh
Electronic Energy	-4600.16256889	Eh
One Electron Energy	-8061.65410046	Eh
Two Electron Energy	3461.49153156	Eh
Potential Energy	-3549.14316389	Eh
Kinetic Energy	1771.62758517	Eh
Virial Ratio	2.00332349
Dispersion correction	-0.025018075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06338	0.94631	1.00970
y	-47.51533	45.37426	-2.14106
z	-3.00768	0.88412	-2.12355
μ [Debye]			8.08321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51557872	Eh
Final Single Point Energy	-1777.54059679
CPCM Dielectric	-0.03352266	Eh
Nuclear Repulsion	2822.64699018	Eh
Dispersion correction	-0.025018075	Eh

Report data

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