thiazopyr_CONF11_octanol

Title:	thiazopyr_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279251
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17F5N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
thiazopyr_CONF11_octanol
S	2.959392	-1.190339	-1.194415
F	1.418748	3.615588	-0.771219
F	2.405494	2.730070	0.916942
F	2.766409	1.970722	-1.064721
F	-3.735158	1.667203	1.055852
F	-3.477052	2.031118	-1.083746
O	-3.612253	-0.792687	-0.320447
O	-2.964224	-1.340579	1.746354
N	-0.516638	2.069658	-0.078473
N	2.916109	-0.357220	1.281172
C	-0.086006	-2.136323	0.648807
C	-0.076413	-3.039594	-0.599565
C	-0.262002	-0.667704	0.380333
C	0.860124	0.140443	0.144484
C	-1.515787	-0.044169	0.363455
C	0.668525	1.499048	-0.077314
C	-1.408335	-3.065230	-1.334628
C	0.336536	-4.443049	-0.175427
C	2.233358	-0.418375	0.223843
C	-1.585683	1.327009	0.129788
C	4.559999	-1.179722	-0.330333
C	4.195773	-1.021684	1.149539
C	1.824521	2.460872	-0.256323
C	-2.768193	-0.803858	0.687560
C	-2.862692	2.130157	0.122472
C	-4.888619	-1.406756	-0.123806
H	0.856244	-2.276774	1.181671
H	-0.860129	-2.488740	1.330006
H	0.681153	-2.664357	-1.292342
H	-2.216602	-3.419710	-0.690150
H	-1.352642	-3.744995	-2.186812
H	-1.683937	-2.088081	-1.731836
H	0.376296	-5.116319	-1.033257
H	-0.371526	-4.864690	0.542290
H	1.323326	-4.444932	0.291550
H	5.154937	-0.344343	-0.698493
H	5.096184	-2.105490	-0.528559
H	4.114155	-1.996744	1.638781
H	4.965051	-0.460984	1.679587
H	-2.656478	3.181471	0.325503
H	-5.427273	-1.272249	-1.057145
H	-5.438630	-0.924932	0.684335
H	-4.789094	-2.471247	0.086862

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	1.818981
S1	C19	1.770455
F2	C23	1.327832
F3	C23	1.336618
F4	C23	1.334506
F5	C25	1.358941
F6	C25	1.357280
O7	C26	1.429986
O7	C24	1.314778
O8	C24	1.203139
N9	C20	1.318240
N9	C16	1.315374
N10	C22	1.447888
N10	C19	1.260093
C11	C12	1.540916
C11	C13	1.503295
C11	H27	1.091561
C11	H28	1.089723
C12	C18	1.523189
C12	C17	1.521509
C12	H29	1.093000
C13	C14	1.402816
C13	C15	1.400378
C14	C19	1.484704
C14	C16	1.389860
C15	C24	1.500231
C15	C20	1.392701
C16	C23	1.514423
C17	H30	1.092842
C17	H31	1.091513
C17	H32	1.090207
C18	H34	1.092818
C18	H35	1.091708
C18	H33	1.091213
C20	C25	1.508593
C21	C22	1.532207
C21	H36	1.089656
C21	H37	1.088041
C22	H38	1.093966
C22	H39	1.089552
C25	H40	1.090416
C26	H42	1.089843
C26	H43	1.089691
C26	H41	1.085984

Solvation input


CPCM Dielectric	-0.02598466Eh
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	-1777.52054078	Eh
Nuclear Repulsion	2823.31607044	Eh
Electronic Energy	-4600.83661122	Eh
One Electron Energy	-8062.85417938	Eh
Two Electron Energy	3462.01756816	Eh
Potential Energy	-3549.14035156	Eh
Kinetic Energy	1771.61981078	Eh
Virial Ratio	2.00333070
Dispersion correction	-0.025198472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68236	2.43985	0.75749
y	-46.70437	44.76811	-1.93626
z	-0.23828	-0.47635	-0.71463
μ [Debye]			5.58825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52054078	Eh
CPCM Dielectric	-0.02598466	Eh
Nuclear Repulsion	2823.31607044	Eh
Dispersion correction	-0.025198472	Eh

Report data

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