thiazopyr_CONF33_water

Title:	thiazopyr_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378273
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_CONF33_water
S	2.809406	-0.834025	1.815519
F	1.437202	3.649749	-0.177776
F	2.816727	2.148085	0.481831
F	2.277786	2.276398	-1.598022
F	-2.756573	3.272194	0.170061
F	-3.746712	1.470274	0.892187
O	-3.545605	-0.889520	-0.743948
O	-3.037626	-1.571128	1.325869
N	-0.543318	1.993601	-0.197838
N	2.952075	-0.750098	-0.797489
C	-0.145152	-2.239821	0.377316
C	-0.632528	-3.056245	-0.832748
C	-0.280028	-0.752331	0.211450
C	0.842376	0.072829	0.075343
C	-1.534556	-0.138384	0.149404
C	0.645958	1.433337	-0.134460
C	-0.541609	-4.538872	-0.497158
C	0.157948	-2.735255	-2.093201
C	2.205252	-0.493873	0.188910
C	-1.610634	1.236450	-0.042972
C	4.457945	-1.119096	1.101564
C	4.197061	-1.369792	-0.387293
C	1.803269	2.385639	-0.353192
C	-2.782034	-0.947984	0.327414
C	-2.937342	1.961203	-0.089444
C	-4.790164	-1.600420	-0.707681
H	0.896392	-2.503957	0.561114
H	-0.693271	-2.550414	1.268046
H	-1.683551	-2.826996	-1.030467
H	-1.143295	-4.789203	0.378095
H	0.490063	-4.831071	-0.288586
H	-0.896438	-5.148788	-1.328924
H	1.213367	-2.984017	-1.968533
H	0.090073	-1.681945	-2.369761
H	-0.218705	-3.315985	-2.936201
H	4.933215	-1.969139	1.586192
H	5.069242	-0.232664	1.267556
H	5.020724	-0.989034	-0.989857
H	4.118983	-2.440206	-0.594874
H	-3.449256	1.861623	-1.047137
H	-5.429757	-1.234328	0.094389
H	-4.624436	-2.670313	-0.588216
H	-5.265341	-1.412086	-1.665110

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	1.768209
S1	C21	1.818977
F2	C23	1.327686
F3	C23	1.334463
F4	C23	1.336676
F5	C25	1.348598
F6	C25	1.363705
O7	C24	1.316919
O7	C26	1.433744
O8	C24	1.204387
N9	C20	1.317735
N9	C16	1.316165
N10	C19	1.263479
N10	C22	1.449921
C11	H27	1.090121
C11	H28	1.091010
C11	C12	1.538941
C11	C13	1.502774
C12	H29	1.093754
C12	C17	1.522849
C12	C18	1.522048
C13	C15	1.398078
C13	C14	1.399716
C14	C19	1.480365
C14	C16	1.390532
C15	C24	1.497779
C15	C20	1.390311
C16	C23	1.514626
C17	H30	1.091219
C17	H32	1.090750
C17	H31	1.092351
C18	H35	1.090763
C18	H33	1.091482
C18	H34	1.091125
C20	C25	1.512475
C21	H36	1.087805
C21	C22	1.532189
C21	H37	1.089495
C22	H38	1.089257
C22	H39	1.093148
C25	H40	1.090481
C26	H41	1.089229
C26	H42	1.089224
C26	H43	1.085326

Solvation input


CPCM Dielectric	-0.03425781Eh
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	-1777.51538075	Eh
Nuclear Repulsion	2819.52809259	Eh
Electronic Energy	-4597.04347335	Eh
One Electron Energy	-8055.33903083	Eh
Two Electron Energy	3458.29555748	Eh
Potential Energy	-3549.13181405	Eh
Kinetic Energy	1771.61643330	Eh
Virial Ratio	2.00332970
Dispersion correction	-0.024895680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84085	2.02059	0.17974
y	-49.48084	46.82021	-2.66062
z	-9.08837	8.04119	-1.04718
μ [Debye]			7.28207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51538075	Eh
Final Single Point Energy	-1777.54027643
CPCM Dielectric	-0.03425781	Eh
Nuclear Repulsion	2819.52809259	Eh
Dispersion correction	-0.024895680	Eh

Report data

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