thiazopyr_CONF20_gas

Title:	thiazopyr_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378310
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_CONF20_gas
S	3.262765	-0.725158	0.802201
F	2.772856	2.127585	-0.633953
F	1.438238	3.640939	0.091907
F	2.374690	2.296971	1.480722
F	-3.750972	1.266159	1.321534
F	-3.450469	2.459709	-0.482571
O	-3.631178	-0.424299	-1.089520
O	-3.185587	-1.728955	0.671537
N	-0.510958	1.986731	0.427522
N	2.415419	-0.925955	-1.665410
C	-0.310165	-2.141265	-0.720237
C	0.352275	-3.090957	0.295513
C	-0.379110	-0.696501	-0.305371
C	0.780790	0.092701	-0.217880
C	-1.598373	-0.080120	-0.021929
C	0.648953	1.430004	0.144758
C	0.196959	-4.523737	-0.202965
C	-0.202757	-2.938087	1.705792
C	2.101573	-0.504881	-0.521764
C	-1.606896	1.263731	0.340067
C	4.513602	-1.174878	-0.435036
C	3.701879	-1.581834	-1.674933
C	1.822964	2.384543	0.268191
C	-2.885721	-0.848805	-0.083374
C	-2.857615	2.041568	0.658487
C	-4.933893	-0.988029	-1.206539
H	-1.312602	-2.515301	-0.928226
H	0.236072	-2.197465	-1.663302
H	1.421466	-2.866000	0.334585
H	0.597151	-4.648275	-1.210846
H	-0.854366	-4.819063	-0.224008
H	0.720792	-5.223281	0.449290
H	0.287855	-3.639124	2.381900
H	-1.274537	-3.129418	1.740929
H	-0.034122	-1.936643	2.104188
H	5.135161	-1.985309	-0.059233
H	5.146532	-0.308598	-0.628565
H	4.238650	-1.339553	-2.592526
H	3.522793	-2.662834	-1.685226
H	-2.617657	2.911845	1.272039
H	-4.889412	-2.060944	-1.393208
H	-5.397748	-0.488426	-2.051654
H	-5.522842	-0.809707	-0.307248

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	1.815929
S1	C19	1.774760
F2	C23	1.334985
F3	C23	1.325753
F4	C23	1.335029
F5	C25	1.356089
F6	C25	1.352158
O7	C24	1.322211
O7	C26	1.424272
O8	C24	1.197695
N9	C20	1.315849
N9	C16	1.317306
N10	C19	1.258463
N10	C22	1.444039
C11	H27	1.089974
C11	C13	1.504729
C11	H28	1.091286
C11	C12	1.540289
C12	C17	1.524947
C12	H29	1.093299
C12	C18	1.523259
C13	C15	1.395302
C13	C14	1.405654
C14	C19	1.481188
C14	C16	1.391857
C15	C20	1.391779
C15	C24	1.500639
C16	C23	1.518118
C17	H30	1.091553
C17	H32	1.090504
C17	H31	1.092220
C18	H35	1.090893
C18	H34	1.089291
C18	H33	1.090539
C20	C25	1.506891
C21	H37	1.090181
C21	H36	1.088284
C21	C22	1.536832
C22	H39	1.095782
C22	H38	1.090321
C25	H40	1.091516
C26	H43	1.089671
C26	H41	1.089941
C26	H42	1.085810

Total SCF energy

	Value	Units
Total Energy	-1777.49891444	Eh
Nuclear Repulsion	2829.78790859	Eh
Electronic Energy	-4607.28682302	Eh
One Electron Energy	-8075.52565806	Eh
Two Electron Energy	3468.23883504	Eh
Potential Energy	-3549.17850131	Eh
Kinetic Energy	1771.67958687	Eh
Virial Ratio	2.00328464
Dispersion correction	-0.025156814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23278	0.76284	0.53006
y	-46.50921	45.28180	-1.22741
z	-6.07487	5.43272	-0.64215
μ [Debye]			3.76998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.49891444	Eh
Final Single Point Energy	-1777.52407125
Nuclear Repulsion	2829.78790859	Eh
Dispersion correction	-0.025156814	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License