thiazopyr_CONF4_octanol

Title:	thiazopyr_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378290
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_CONF4_octanol
S	2.936714	-0.981028	1.661961
F	2.335604	2.307785	-1.468034
F	1.531482	3.668467	-0.013749
F	2.886964	2.124655	0.605426
F	-3.725719	1.616244	1.075138
F	-3.410162	2.124408	-1.029067
O	-3.580932	-0.764016	-0.510248
O	-2.996675	-1.465969	1.530271
N	-0.475812	2.058865	0.022246
N	2.884400	-0.690562	-0.937202
C	-0.170203	-2.204402	0.371923
C	-0.682749	-2.944486	-0.876761
C	-0.272349	-0.707650	0.280916
C	0.864212	0.093622	0.125764
C	-1.514268	-0.062211	0.302440
C	0.698477	1.469058	-0.004090
C	-0.664622	-4.443493	-0.607923
C	0.132383	-2.603717	-2.116346
C	2.218482	-0.506619	0.114455
C	-1.559618	1.321026	0.173926
C	4.516574	-1.257938	0.803123
C	4.148322	-1.348972	-0.685221
C	1.872713	2.401636	-0.218059
C	-2.773284	-0.844678	0.524932
C	-2.827250	2.136006	0.197438
C	-4.855719	-1.405944	-0.405024
H	0.865738	-2.501346	0.539060
H	-0.722642	-2.546473	1.248442
H	-1.720200	-2.654415	-1.068118
H	-1.035775	-4.999751	-1.470259
H	-1.289381	-4.705708	0.247790
H	0.348885	-4.795400	-0.400829
H	0.120881	-1.536285	-2.342626
H	-0.266781	-3.122710	-2.989455
H	1.174366	-2.908830	-2.000089
H	4.984225	-2.169805	1.168915
H	5.179867	-0.418808	1.009801
H	4.928452	-0.903612	-1.302464
H	4.047072	-2.390864	-1.001703
H	-2.620473	3.169073	0.478183
H	-4.746433	-2.487447	-0.328324
H	-5.386120	-1.160520	-1.320309
H	-5.418482	-1.033976	0.450597

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	1.770790
S1	C21	1.819406
F2	C23	1.336231
F3	C23	1.327796
F4	C23	1.335497
F5	C25	1.359322
F6	C25	1.358026
O7	C24	1.315446
O7	C26	1.431162
O8	C24	1.202752
N9	C20	1.319867
N9	C16	1.314352
N10	C19	1.258278
N10	C22	1.447238
C11	H27	1.090543
C11	H28	1.091094
C11	C12	1.539363
C11	C13	1.502991
C12	C17	1.523031
C12	H29	1.094104
C12	C18	1.522214
C13	C15	1.399792
C13	C14	1.399243
C14	C16	1.391458
C14	C19	1.481372
C15	C24	1.498959
C15	C20	1.389934
C16	C23	1.514700
C17	H30	1.091238
C17	H31	1.091478
C17	H32	1.092668
C18	H34	1.091332
C18	H35	1.091942
C18	H33	1.091213
C20	C25	1.507195
C21	H36	1.088119
C21	C22	1.535925
C21	H37	1.089409
C22	H39	1.093596
C22	H38	1.089925
C25	H40	1.090322
C26	H43	1.089564
C26	H41	1.089713
C26	H42	1.085958

Solvation input


CPCM Dielectric	-0.02609712Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.52243723	Eh
Nuclear Repulsion	2823.22886305	Eh
Electronic Energy	-4600.75130028	Eh
One Electron Energy	-8062.75272817	Eh
Two Electron Energy	3462.00142788	Eh
Potential Energy	-3549.14804500	Eh
Kinetic Energy	1771.62560776	Eh
Virial Ratio	2.00332849
Dispersion correction	-0.025032096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37279	2.00600	0.63321
y	-46.08104	44.19923	-1.88181
z	-8.00632	7.73384	-0.27248
μ [Debye]			5.09400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52243723	Eh
Final Single Point Energy	-1777.54746933
CPCM Dielectric	-0.02609712	Eh
Nuclear Repulsion	2823.22886305	Eh
Dispersion correction	-0.025032096	Eh

Report data

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