thiazopyr_CONF19_octanol

Title:	thiazopyr_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378299
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_CONF19_octanol
S	2.494197	-0.658034	-2.192116
F	2.646083	2.329246	-0.864609
F	1.596364	3.691068	0.421627
F	2.745396	2.088732	1.271397
F	-3.223597	1.796422	2.060099
F	-3.769388	1.911827	-0.048546
O	-3.197798	-0.901953	-1.195324
O	-3.516567	-1.003376	1.016853
N	-0.422934	2.105190	0.522841
N	2.953354	-0.834551	0.376679
C	-0.279406	-2.079991	-0.398964
C	0.172297	-2.897110	0.828175
C	-0.355974	-0.602013	-0.139019
C	0.812409	0.172493	-0.117035
C	-1.558259	0.050378	0.138201
C	0.715481	1.518155	0.217409
C	0.442005	-4.332710	0.395162
C	-0.840918	-2.858713	1.962816
C	2.114477	-0.440092	-0.474624
C	-1.534848	1.398389	0.480233
C	4.183866	-1.141228	-1.720629
C	4.093785	-1.488406	-0.228300
C	1.933885	2.417153	0.262904
C	-2.867189	-0.678008	0.059204
C	-2.772207	2.176648	0.837521
C	-4.414303	-1.615472	-1.441850
H	-1.238524	-2.468196	-0.745887
H	0.422273	-2.261594	-1.215913
H	1.110115	-2.472702	1.196605
H	1.206756	-4.380768	-0.382683
H	-0.461459	-4.806451	0.003542
H	0.790265	-4.934890	1.236007
H	-1.023772	-1.846547	2.326801
H	-0.477865	-3.440756	2.811743
H	-1.797931	-3.287348	1.657340
H	4.852106	-0.300705	-1.904258
H	4.512084	-1.986242	-2.322190
H	3.969281	-2.565198	-0.082760
H	5.007550	-1.199958	0.290879
H	-2.578834	3.249575	0.845661
H	-4.495210	-1.696449	-2.521845
H	-5.275706	-1.072550	-1.053751
H	-4.381043	-2.613155	-1.004330

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	1.819549
S1	C19	1.772418
F2	C23	1.336503
F3	C23	1.327393
F4	C23	1.335466
F5	C25	1.357579
F6	C25	1.360005
O7	C24	1.316546
O7	C26	1.431701
O8	C24	1.201935
N9	C20	1.318232
N9	C16	1.316772
N10	C19	1.258582
N10	C22	1.447104
C11	H28	1.092126
C11	C12	1.541943
C11	H27	1.091314
C11	C13	1.502615
C12	C17	1.523545
C12	H29	1.093328
C12	C18	1.521673
C13	C15	1.395691
C13	C14	1.401949
C14	C16	1.389983
C14	C19	1.482738
C15	C20	1.390923
C15	C24	1.500028
C16	C23	1.514852
C17	H32	1.091296
C17	H30	1.091878
C17	H31	1.092723
C18	H34	1.091448
C18	H33	1.091055
C18	H35	1.092208
C20	C25	1.504792
C21	H36	1.089377
C21	C22	1.534827
C21	H37	1.087957
C22	H39	1.089824
C22	H38	1.093693
C25	H40	1.090244
C26	H43	1.089909
C26	H42	1.089679
C26	H41	1.086044

Solvation input


CPCM Dielectric	-0.02817590Eh
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	-1777.52147899	Eh
Nuclear Repulsion	2822.33090574	Eh
Electronic Energy	-4599.85238472	Eh
One Electron Energy	-8060.97505180	Eh
Two Electron Energy	3461.12266708	Eh
Potential Energy	-3549.14464173	Eh
Kinetic Energy	1771.62316275	Eh
Virial Ratio	2.00332933
Dispersion correction	-0.025076026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19764	1.21597	1.01832
y	-47.46416	45.38339	-2.08077
z	-3.39107	1.38563	-2.00543
μ [Debye]			7.78816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52147899	Eh
Final Single Point Energy	-1777.54655501
CPCM Dielectric	-0.0281759	Eh
Nuclear Repulsion	2822.33090574	Eh
Dispersion correction	-0.025076026	Eh

Report data

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