thiazopyr_CONF14_octanol

Title:	thiazopyr_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378301
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_CONF14_octanol
S	2.405351	-0.712551	-2.138637
F	2.622309	2.121062	1.395374
F	2.591856	2.318357	-0.750234
F	1.453918	3.666358	0.472736
F	-3.841774	1.308475	1.251130
F	-3.322881	2.521374	-0.485358
O	-3.464618	-0.579659	-1.004514
O	-3.227666	-1.660157	0.937079
N	-0.506982	2.019681	0.554184
N	3.051968	-0.692154	0.396761
C	-0.256877	-2.184244	-0.260501
C	-0.278545	-3.055646	1.012431
C	-0.337783	-0.703735	-0.013246
C	0.800714	0.111422	-0.018002
C	-1.568841	-0.080648	0.222259
C	0.653027	1.462939	0.287105
C	0.934674	-2.838876	1.904477
C	-0.383691	-4.518566	0.599333
C	2.123100	-0.432317	-0.410094
C	-1.598567	1.279899	0.494410
C	4.154223	-1.057766	-1.772052
C	4.213028	-1.264576	-0.246947
C	1.839325	2.402070	0.351318
C	-2.843509	-0.866588	0.120458
C	-2.859504	2.074248	0.711917
C	-4.707241	-1.243150	-1.259125
H	-1.088852	-2.481487	-0.904429
H	0.646858	-2.421907	-0.824188
H	-1.168627	-2.802368	1.590952
H	1.033040	-1.803918	2.234225
H	1.859860	-3.119345	1.397235
H	0.852651	-3.455250	2.801887
H	-1.281390	-4.706742	0.007467
H	-0.424494	-5.169806	1.474007
H	0.478912	-4.823879	0.001759
H	4.755940	-0.208081	-2.094425
H	4.479643	-1.941428	-2.319083
H	4.239521	-2.329225	0.004114
H	5.119126	-0.819685	0.165704
H	-2.681357	2.929915	1.363589
H	-5.445603	-1.009318	-0.492145
H	-4.571968	-2.322850	-1.319614
H	-5.051642	-0.868061	-2.218477

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	1.773713
S1	C21	1.819921
F2	C23	1.334947
F3	C23	1.336685
F4	C23	1.327292
F5	C25	1.357208
F6	C25	1.359451
O7	C24	1.316688
O7	C26	1.431488
O8	C24	1.201748
N9	C20	1.320003
N9	C16	1.314121
N10	C19	1.257508
N10	C22	1.445713
C11	H28	1.091313
C11	H27	1.093242
C11	C12	1.542779
C11	C13	1.503193
C12	C18	1.523759
C12	H29	1.091367
C12	C17	1.521393
C13	C15	1.399716
C13	C14	1.400242
C14	C16	1.393377
C14	C19	1.482597
C15	C20	1.387818
C15	C24	1.500948
C16	C23	1.514395
C17	H30	1.090664
C17	H32	1.091783
C17	H31	1.091754
C18	H34	1.091253
C18	H33	1.091595
C18	H35	1.092884
C20	C25	1.506075
C21	C22	1.540186
C21	H37	1.089036
C21	H36	1.089932
C22	H39	1.090515
C22	H38	1.094171
C25	H40	1.090220
C26	H43	1.086122
C26	H42	1.089821
C26	H41	1.090006

Solvation input


CPCM Dielectric	-0.02649147Eh
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	-1777.52046769	Eh
Nuclear Repulsion	2819.41051782	Eh
Electronic Energy	-4596.93098551	Eh
One Electron Energy	-8055.18845053	Eh
Two Electron Energy	3458.25746502	Eh
Potential Energy	-3549.13064829	Eh
Kinetic Energy	1771.61018060	Eh
Virial Ratio	2.00333611
Dispersion correction	-0.024808709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.04524	-1.38703	0.65821
y	-46.61990	44.85462	-1.76528
z	-0.89399	-0.42547	-1.31946
μ [Debye]			5.84637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52046769	Eh
Final Single Point Energy	-1777.5452764
CPCM Dielectric	-0.02649147	Eh
Nuclear Repulsion	2819.41051782	Eh
Dispersion correction	-0.024808709	Eh

Report data

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