thiazopyr_CONF3_water

Title:	thiazopyr_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378275
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_CONF3_water
S	2.896400	-0.883115	1.736396
F	1.547431	3.688073	-0.090999
F	2.898148	2.145030	0.535103
F	2.339968	2.313934	-1.537842
F	-3.723341	1.629933	0.974588
F	-3.406688	2.077151	-1.141254
O	-3.544078	-0.807667	-0.553170
O	-2.999302	-1.386376	1.537708
N	-0.469657	2.078382	-0.069054
N	2.925104	-0.725010	-0.877161
C	-0.156674	-2.172700	0.428193
C	-0.699604	-2.976015	-0.766701
C	-0.260729	-0.681014	0.274762
C	0.875392	0.119066	0.106104
C	-1.503059	-0.037436	0.265835
C	0.706891	1.489664	-0.063720
C	-0.644501	-4.459919	-0.429726
C	0.068262	-2.681642	-2.046826
C	2.228950	-0.481112	0.148468
C	-1.552254	1.340455	0.095141
C	4.502064	-1.194665	0.941060
C	4.171903	-1.384874	-0.543108
C	1.881938	2.418058	-0.286513
C	-2.759488	-0.819381	0.502010
C	-2.828846	2.140256	0.086572
C	-4.797879	-1.494098	-0.452098
H	0.883077	-2.462884	0.581338
H	-0.685938	-2.472276	1.334342
H	-1.747534	-2.715108	-0.936882
H	-1.230088	-4.690346	0.461674
H	0.382910	-4.783114	-0.247728
H	-1.039371	-5.060673	-1.250151
H	-0.352334	-3.244435	-2.881325
H	1.116170	-2.971403	-1.950390
H	0.034006	-1.625470	-2.318464
H	4.968202	-2.076315	1.375253
H	5.149608	-0.335459	1.110253
H	4.977019	-0.999498	-1.166924
H	4.060651	-2.444400	-0.786101
H	-2.643520	3.184677	0.335635
H	-4.647810	-2.558278	-0.275073
H	-5.289515	-1.351882	-1.409168
H	-5.414597	-1.071608	0.340077

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	1.768788
S1	C21	1.818730
F2	C23	1.327802
F3	C23	1.335021
F4	C23	1.336584
F5	C25	1.359825
F6	C25	1.358470
O7	C24	1.314961
O7	C26	1.432976
O8	C24	1.204850
N9	C20	1.320421
N9	C16	1.315630
N10	C19	1.263341
N10	C22	1.449662
C11	C13	1.503162
C11	H27	1.090295
C11	H28	1.091317
C11	C12	1.538785
C12	C17	1.522682
C12	H29	1.093248
C12	C18	1.521510
C13	C14	1.399766
C13	C15	1.399163
C14	C19	1.481259
C14	C16	1.391320
C15	C24	1.498610
C15	C20	1.389295
C16	C23	1.514030
C17	H30	1.091147
C17	H32	1.090837
C17	H31	1.092315
C18	H34	1.091500
C18	H35	1.091082
C18	H33	1.090883
C20	C25	1.506467
C21	H36	1.087711
C21	C22	1.532299
C21	H37	1.089116
C22	H38	1.088978
C22	H39	1.092711
C25	H40	1.089584
C26	H42	1.085318
C26	H41	1.089191
C26	H43	1.089211

Solvation input


CPCM Dielectric	-0.03102744Eh
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	-1777.51613959	Eh
Nuclear Repulsion	2823.34894246	Eh
Electronic Energy	-4600.86508205	Eh
One Electron Energy	-8063.03471733	Eh
Two Electron Energy	3462.16963528	Eh
Potential Energy	-3549.13209011	Eh
Kinetic Energy	1771.61595052	Eh
Virial Ratio	2.00333040
Dispersion correction	-0.024992439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38728	2.04967	0.66239
y	-46.67874	44.70159	-1.97715
z	-6.24092	6.05172	-0.18920
μ [Debye]			5.32183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51613959	Eh
Final Single Point Energy	-1777.54113203
CPCM Dielectric	-0.03102744	Eh
Nuclear Repulsion	2823.34894246	Eh
Dispersion correction	-0.024992439	Eh

Report data

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