thiazopyr_CONF25_octanol

Title:	thiazopyr_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378295
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_CONF25_octanol
S	3.124164	-0.666241	-1.212926
F	2.220069	2.549251	-1.408355
F	1.545653	3.645483	0.311164
F	2.925090	2.025878	0.559935
F	-3.783463	1.727823	0.816824
F	-3.392583	2.055654	-1.304988
O	-3.151917	-1.081108	1.548507
O	-3.556277	-0.981516	-0.650151
N	-0.487272	2.097835	-0.057553
N	2.588335	-1.048779	1.316796
C	-0.283575	-2.155486	0.471428
C	0.123325	-2.933981	-0.792407
C	-0.354911	-0.663756	0.294831
C	0.811406	0.111848	0.176502
C	-1.576119	0.005953	0.222737
C	0.678684	1.485449	0.009195
C	-0.827422	-2.693339	-1.956796
C	0.202833	-4.416718	-0.452458
C	2.141142	-0.538184	0.256642
C	-1.588885	1.384283	0.038037
C	4.507744	-1.248309	-0.185510
C	3.850100	-1.727572	1.114195
C	1.856230	2.429629	-0.127610
C	-2.873529	-0.739769	0.309470
C	-2.856382	2.190537	-0.064560
C	-4.366689	-1.803615	1.776554
H	0.427147	-2.376746	1.268639
H	-1.242841	-2.543405	0.816558
H	1.121350	-2.609274	-1.098683
H	-0.499426	-3.251146	-2.835572
H	-0.875249	-1.641969	-2.245489
H	-1.840540	-3.024163	-1.719437
H	0.532768	-4.997921	-1.315067
H	-0.771395	-4.805864	-0.146587
H	0.906151	-4.606399	0.360663
H	5.195402	-0.420962	-0.015822
H	5.040397	-2.046442	-0.697723
H	3.644515	-2.801491	1.077367
H	4.508532	-1.557403	1.965410
H	-2.673958	3.247590	0.131877
H	-4.418252	-1.963384	2.849410
H	-4.353358	-2.766400	1.265956
H	-5.234837	-1.229453	1.453794

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	1.818978
S1	C19	1.772671
F2	C23	1.336786
F3	C23	1.329391
F4	C23	1.333490
F5	C25	1.360302
F6	C25	1.358075
O7	C24	1.315000
O7	C26	1.431675
O8	C24	1.202272
N9	C20	1.315996
N9	C16	1.318683
N10	C19	1.258815
N10	C22	1.447017
C11	H27	1.090700
C11	C12	1.539123
C11	H28	1.090774
C11	C13	1.503840
C12	C18	1.523285
C12	H29	1.093295
C12	C17	1.522376
C13	C15	1.394653
C13	C14	1.405652
C14	C19	1.482283
C14	C16	1.390103
C15	C24	1.498965
C15	C20	1.390709
C16	C23	1.515522
C17	H30	1.091319
C17	H31	1.091334
C17	H32	1.091875
C18	H35	1.091696
C18	H33	1.091214
C18	H34	1.092754
C20	C25	1.505696
C21	H36	1.089115
C21	H37	1.087703
C21	C22	1.533435
C22	H39	1.089522
C22	H38	1.094040
C25	H40	1.090517
C26	H42	1.089882
C26	H43	1.089733
C26	H41	1.085912

Solvation input


CPCM Dielectric	-0.02752497Eh
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	-1777.52104249	Eh
Nuclear Repulsion	2826.92415688	Eh
Electronic Energy	-4604.44519937	Eh
One Electron Energy	-8070.15487056	Eh
Two Electron Energy	3465.70967119	Eh
Potential Energy	-3549.15287615	Eh
Kinetic Energy	1771.63183366	Eh
Virial Ratio	2.00332417
Dispersion correction	-0.025101598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39574	1.59250	1.19676
y	-48.45268	46.21519	-2.23749
z	2.39863	-1.12687	1.27176
μ [Debye]			7.21440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52104249	Eh
Final Single Point Energy	-1777.54614409
CPCM Dielectric	-0.02752497	Eh
Nuclear Repulsion	2826.92415688	Eh
Dispersion correction	-0.025101598	Eh

Report data

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