thiazopyr_CONF13_water

Title:	thiazopyr_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378284
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_water
S	2.956061	-1.256846	-1.086721
F	1.463676	3.527855	-1.057600
F	2.331916	2.920671	0.810359
F	2.845190	1.888948	-1.008233
F	-3.704081	1.672212	1.079329
F	-3.474384	2.054981	-1.058210
O	-3.557785	-0.826409	-0.344665
O	-2.945452	-1.287148	1.757927
N	-0.496077	2.103976	-0.109537
N	2.901195	-0.309613	1.351308
C	-0.124020	-2.104900	0.645572
C	-0.787597	-3.022628	-0.397588
C	-0.254387	-0.629942	0.383434
C	0.872296	0.169910	0.152736
C	-1.501669	0.002879	0.369486
C	0.685397	1.522612	-0.108695
C	-0.528718	-4.470834	-0.004024
C	-0.299053	-2.748749	-1.812889
C	2.235887	-0.400595	0.278148
C	-1.566468	1.370604	0.131554
C	4.538738	-1.284112	-0.190907
C	4.163998	-1.015106	1.269124
C	1.841621	2.469284	-0.348930
C	-2.743280	-0.773144	0.686992
C	-2.848798	2.161546	0.142232
C	-4.788594	-1.541142	-0.178894
H	0.930034	-2.376206	0.705041
H	-0.541530	-2.322484	1.630883
H	-1.869856	-2.874340	-0.383483
H	-0.905726	-4.687443	0.996748
H	0.540573	-4.694141	-0.013577
H	-1.016546	-5.156440	-0.698157
H	-0.481778	-1.718275	-2.123811
H	-0.812947	-3.396623	-2.524510
H	0.770776	-2.942267	-1.905718
H	5.188546	-0.511383	-0.598066
H	5.019531	-2.250566	-0.320384
H	4.058544	-1.950012	1.823321
H	4.944162	-0.440574	1.764373
H	-2.663572	3.214880	0.350965
H	-5.300025	-1.472760	-1.133744
H	-5.404669	-1.089105	0.597218
H	-4.603569	-2.587851	0.059499

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	1.818816
S1	C19	1.764847
F2	C23	1.328769
F3	C23	1.337195
F4	C23	1.333650
F5	C25	1.359819
F6	C25	1.357857
O7	C24	1.315512
O7	C26	1.432904
O8	C24	1.204979
N9	C20	1.319733
N9	C16	1.316763
N10	C19	1.265932
N10	C22	1.448843
C11	C13	1.503733
C11	H27	1.090034
C11	H28	1.092014
C11	C12	1.539721
C12	H29	1.092462
C12	C17	1.522896
C12	C18	1.522091
C13	C14	1.400857
C13	C15	1.398703
C14	C19	1.483437
C14	C16	1.390353
C15	C24	1.498205
C15	C20	1.389778
C16	C23	1.513524
C17	H30	1.091146
C17	H32	1.090804
C17	H31	1.092401
C18	H33	1.091759
C18	H35	1.091146
C18	H34	1.090978
C20	C25	1.506676
C21	H37	1.087180
C21	C22	1.531171
C21	H36	1.088641
C22	H38	1.091927
C22	H39	1.088124
C25	H40	1.089675
C26	H43	1.089342
C26	H41	1.085346
C26	H42	1.089144

Solvation input


CPCM Dielectric	-0.03123247Eh
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	-1777.51623709	Eh
Nuclear Repulsion	2825.94976132	Eh
Electronic Energy	-4603.46599841	Eh
One Electron Energy	-8068.18041540	Eh
Two Electron Energy	3464.71441699	Eh
Potential Energy	-3549.13432052	Eh
Kinetic Energy	1771.61808343	Eh
Virial Ratio	2.00332925
Dispersion correction	-0.025023502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65033	2.33196	0.68164
y	-46.65949	44.51409	-2.14540
z	-0.23642	-0.47428	-0.71070
μ [Debye]			6.00020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51623709	Eh
Final Single Point Energy	-1777.54126059
CPCM Dielectric	-0.03123247	Eh
Nuclear Repulsion	2825.94976132	Eh
Dispersion correction	-0.025023502	Eh

Report data

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