thiazopyr_CONF31_gas

Title:	thiazopyr_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378305
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_CONF31_gas
S	2.460483	-0.545755	-2.258909
F	2.650883	2.050836	1.284960
F	2.480324	2.337868	-0.842751
F	1.416320	3.628676	0.505926
F	-3.812742	1.691422	0.025957
F	-2.723503	3.166761	1.216145
O	-3.214012	-1.263478	-1.035620
O	-3.520541	-1.126472	1.175570
N	-0.529850	1.944993	0.647866
N	2.927325	-0.875158	0.296488
C	-0.222488	-2.181323	-0.477368
C	0.257598	-3.031300	0.715987
C	-0.367225	-0.721531	-0.149355
C	0.764310	0.103726	-0.127898
C	-1.585074	-0.140398	0.203616
C	0.620050	1.427728	0.270598
C	0.626334	-4.424612	0.218989
C	-0.782024	-3.113209	1.825393
C	2.081677	-0.443196	-0.528198
C	-1.606798	1.192076	0.611356
C	4.163737	-0.997586	-1.815926
C	4.084458	-1.450312	-0.347331
C	1.801552	2.378639	0.309890
C	-2.873758	-0.902970	0.190635
C	-2.904239	1.852787	1.029675
C	-4.458227	-1.941929	-1.183961
H	-1.161242	-2.590614	-0.852037
H	0.491908	-2.291016	-1.296418
H	1.158514	-2.565572	1.125284
H	1.406441	-4.386151	-0.543326
H	-0.237459	-4.931756	-0.217090
H	0.992544	-5.047566	1.035699
H	-1.035294	-2.136172	2.236353
H	-0.408692	-3.720528	2.650822
H	-1.706812	-3.575451	1.472938
H	4.800069	-0.121192	-1.936737
H	4.525976	-1.784350	-2.474681
H	3.993656	-2.538885	-0.276359
H	4.987362	-1.171267	0.196362
H	-3.322896	1.420230	1.940736
H	-4.466300	-2.886547	-0.639969
H	-4.566977	-2.130812	-2.247723
H	-5.286433	-1.325979	-0.834948

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	1.816992
S1	C19	1.774647
F2	C23	1.334009
F3	C23	1.338273
F4	C23	1.322659
F5	C25	1.363402
F6	C25	1.339390
O7	C24	1.322664
O7	C26	1.424911
O8	C24	1.199324
N9	C20	1.314547
N9	C16	1.316117
N10	C19	1.257704
N10	C22	1.443697
C11	H28	1.092354
C11	C12	1.541765
C11	H27	1.090484
C11	C13	1.503175
C12	C17	1.524563
C12	H29	1.093653
C12	C18	1.522598
C13	C15	1.394798
C13	C14	1.400672
C14	C16	1.390177
C14	C19	1.481492
C15	C20	1.393632
C15	C24	1.497462
C16	C23	1.517143
C17	H32	1.090503
C17	H30	1.091408
C17	H31	1.092473
C18	H34	1.090663
C18	H33	1.089787
C18	H35	1.092303
C20	C25	1.514887
C21	H36	1.089762
C21	C22	1.538836
C21	H37	1.088197
C22	H39	1.090277
C22	H38	1.094657
C25	H40	1.091976
C26	H41	1.090090
C26	H43	1.089555
C26	H42	1.085860

Total SCF energy

	Value	Units
Total Energy	-1777.49781229	Eh
Nuclear Repulsion	2819.61855167	Eh
Electronic Energy	-4597.11636396	Eh
One Electron Energy	-8055.07843078	Eh
Two Electron Energy	3457.96206682	Eh
Potential Energy	-3549.17611851	Eh
Kinetic Energy	1771.67830622	Eh
Virial Ratio	2.00328474
Dispersion correction	-0.025019733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02224	0.49352	0.47128
y	-51.51199	49.23853	-2.27346
z	-2.37544	1.41630	-0.95914
μ [Debye]			6.38525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.49781229	Eh
Final Single Point Energy	-1777.52283203
Nuclear Repulsion	2819.61855167	Eh
Dispersion correction	-0.025019733	Eh

Report data

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