thiazopyr_CONF17_water

Title:	thiazopyr_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378281
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_CONF17_water
S	3.013220	-0.678471	1.597905
F	2.727650	1.934529	-1.190747
F	1.445413	3.579123	-0.695618
F	2.537298	2.567455	0.854091
F	-3.668548	1.535376	1.244331
F	-3.453254	2.118665	-0.851922
O	-3.571771	-0.821183	-0.449842
O	-2.944478	-1.510357	1.583693
N	-0.474153	2.032243	0.030096
N	2.797558	-1.035198	-0.985341
C	-0.157646	-2.237604	0.276928
C	-0.771650	-2.959397	-0.938816
C	-0.265687	-0.739941	0.219555
C	0.865436	0.062884	0.023866
C	-1.501071	-0.092512	0.322414
C	0.695908	1.439870	-0.077997
C	-0.493415	-4.451478	-0.817550
C	-0.255941	-2.418465	-2.264546
C	2.212738	-0.555198	0.025090
C	-1.548366	1.292587	0.233275
C	4.526310	-1.212324	0.742601
C	4.042373	-1.688300	-0.629771
C	1.860200	2.386880	-0.284429
C	-2.747935	-0.884496	0.573343
C	-2.815152	2.097771	0.348038
C	-4.807822	-1.540087	-0.349505
H	0.889094	-2.530911	0.356319
H	-0.638294	-2.600675	1.186734
H	-1.856840	-2.827244	-0.922553
H	-0.872592	-4.857345	0.121554
H	0.579120	-4.654291	-0.860352
H	-0.967052	-5.001693	-1.631782
H	0.825397	-2.534439	-2.345897
H	-0.489108	-1.361121	-2.400728
H	-0.710057	-2.958624	-3.096454
H	5.015452	-2.004252	1.305156
H	5.204341	-0.363257	0.667375
H	4.797303	-1.496951	-1.390799
H	3.858399	-2.765775	-0.625695
H	-2.609347	3.122317	0.656295
H	-4.628968	-2.610417	-0.254861
H	-5.339170	-1.342121	-1.274819
H	-5.401439	-1.189200	0.493446

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	1.769100
S1	C21	1.818237
F2	C23	1.333605
F3	C23	1.327617
F4	C23	1.336898
F5	C25	1.359380
F6	C25	1.359233
O7	C24	1.315151
O7	C26	1.433427
O8	C24	1.204632
N9	C16	1.315915
N9	C20	1.319964
N10	C19	1.262294
N10	C22	1.450013
C11	H27	1.089953
C11	C13	1.502651
C11	H28	1.091142
C11	C12	1.541434
C12	C17	1.522638
C12	H29	1.093328
C12	C18	1.521881
C13	C14	1.400807
C13	C15	1.398541
C14	C19	1.482312
C14	C16	1.391117
C15	C20	1.388770
C15	C24	1.498290
C16	C23	1.514932
C17	H32	1.090891
C17	H30	1.091063
C17	H31	1.092381
C18	H33	1.090578
C18	H34	1.091278
C18	H35	1.090901
C20	C25	1.505403
C21	H36	1.087602
C21	C22	1.531063
C21	H37	1.089174
C22	H39	1.093076
C22	H38	1.088897
C25	H40	1.089529
C26	H41	1.089290
C26	H42	1.085231
C26	H43	1.089068

Solvation input


CPCM Dielectric	-0.03078168Eh
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	-1777.51393993	Eh
Nuclear Repulsion	2825.56471280	Eh
Electronic Energy	-4603.07865273	Eh
One Electron Energy	-8067.46049247	Eh
Two Electron Energy	3464.38183974	Eh
Potential Energy	-3549.13624349	Eh
Kinetic Energy	1771.62230355	Eh
Virial Ratio	2.00332556
Dispersion correction	-0.025172297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01022	2.66777	0.65755
y	-46.55204	44.60158	-1.95046
z	-8.91218	8.58011	-0.33207
μ [Debye]			5.29946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51393993	Eh
Final Single Point Energy	-1777.53911223
CPCM Dielectric	-0.03078168	Eh
Nuclear Repulsion	2825.5647128	Eh
Dispersion correction	-0.025172297	Eh

Report data

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