thiazopyr_CONF5_gas

Title:	thiazopyr_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378304
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_CONF5_gas
S	3.155269	-0.464822	1.557692
F	1.430882	3.630713	-0.592407
F	2.301595	2.679533	1.127906
F	2.818962	2.012843	-0.854334
F	-3.764294	1.585735	0.975763
F	-3.461948	2.013671	-1.148591
O	-3.598781	-0.801777	-0.556301
O	-2.981302	-1.544082	1.460885
N	-0.526711	2.038912	-0.030128
N	2.691175	-1.085352	-0.940950
C	-0.075837	-2.199379	0.422185
C	0.019308	-2.996649	-0.892356
C	-0.265805	-0.718052	0.244652
C	0.855077	0.107627	0.075706
C	-1.523646	-0.107079	0.236493
C	0.664568	1.479646	-0.036518
C	-1.289522	-3.002895	-1.670559
C	0.462286	-4.419555	-0.571475
C	2.207872	-0.497798	0.060755
C	-1.595473	1.276224	0.084162
C	4.578529	-1.093293	0.618699
C	3.969449	-1.694999	-0.659103
C	1.816012	2.463793	-0.098533
C	-2.772597	-0.903231	0.470062
C	-2.878616	2.071780	0.069444
C	-4.872620	-1.421718	-0.422089
H	0.842906	-2.358856	0.991891
H	-0.875558	-2.609714	1.038000
H	0.785824	-2.529455	-1.515011
H	-2.096171	-3.455064	-1.088102
H	-1.182941	-3.587369	-2.585304
H	-1.602620	-2.002798	-1.968894
H	1.428499	-4.433509	-0.063906
H	0.558507	-5.015799	-1.479567
H	-0.258385	-4.922277	0.077735
H	5.120169	-1.829743	1.208827
H	5.247783	-0.262117	0.397689
H	4.638993	-1.565605	-1.509608
H	3.804401	-2.771430	-0.544562
H	-2.667713	3.115877	0.307756
H	-5.406305	-1.203297	-1.341954
H	-5.421774	-1.013754	0.426014
H	-4.779046	-2.500612	-0.298662

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	1.817238
S1	C19	1.771855
F2	C23	1.324364
F3	C23	1.336595
F4	C23	1.334354
F5	C25	1.357232
F6	C25	1.351763
O7	C24	1.321474
O7	C26	1.423027
O8	C24	1.198323
N9	C20	1.317956
N9	C16	1.316041
N10	C19	1.257861
N10	C22	1.443985
C11	H27	1.092743
C11	C12	1.540360
C11	H28	1.089567
C11	C13	1.503973
C12	C18	1.524420
C12	H29	1.092482
C12	C17	1.522720
C13	C15	1.398399
C13	C14	1.402378
C14	C19	1.482166
C14	C16	1.389721
C15	C24	1.499430
C15	C20	1.393518
C16	C23	1.515986
C17	H32	1.089600
C17	H31	1.090746
C17	H30	1.092884
C18	H33	1.091507
C18	H34	1.090595
C18	H35	1.092506
C20	C25	1.509828
C21	H37	1.089771
C21	H36	1.088110
C21	C22	1.538118
C22	H38	1.090133
C22	H39	1.095018
C25	H40	1.091518
C26	H42	1.089625
C26	H43	1.089955
C26	H41	1.085670

Total SCF energy

	Value	Units
Total Energy	-1777.49987197	Eh
Nuclear Repulsion	2824.51681519	Eh
Electronic Energy	-4602.01668716	Eh
One Electron Energy	-8064.88182498	Eh
Two Electron Energy	3462.86513782	Eh
Potential Energy	-3549.17878925	Eh
Kinetic Energy	1771.67891727	Eh
Virial Ratio	2.00328556
Dispersion correction	-0.025372419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38784	1.97806	0.59022
y	-47.83396	46.49182	-1.34214
z	-7.28400	6.96635	-0.31765
μ [Debye]			3.81321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.49987197	Eh
Final Single Point Energy	-1777.52524439
Nuclear Repulsion	2824.51681519	Eh
Dispersion correction	-0.025372419	Eh

Report data

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