thiazopyr_CONF15_water

Title:	thiazopyr_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378283
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_CONF15_water
S	3.028888	-0.637426	1.600811
F	2.513901	2.602243	0.865183
F	2.739658	1.940619	-1.167636
F	1.438624	3.582715	-0.714466
F	-3.697125	1.532858	1.181790
F	-3.428296	2.143897	-0.900127
O	-3.555766	-0.822524	-0.494189
O	-2.968936	-1.497302	1.556980
N	-0.477149	2.037010	0.021043
N	2.794793	-1.032296	-0.975253
C	-0.152583	-2.229809	0.313414
C	-0.767759	-2.984226	-0.881228
C	-0.263985	-0.733429	0.226731
C	0.866320	0.070268	0.031067
C	-1.502286	-0.088376	0.310779
C	0.694684	1.446949	-0.077725
C	-0.509721	-4.474715	-0.707068
C	-0.237062	-2.494053	-2.220599
C	2.216154	-0.542679	0.034017
C	-1.552097	1.296062	0.215786
C	4.536761	-1.188501	0.748190
C	4.054258	-1.661800	-0.627629
C	1.855873	2.399287	-0.280380
C	-2.751994	-0.880588	0.545113
C	-2.819317	2.102959	0.314417
C	-4.795021	-1.538591	-0.414347
H	0.895001	-2.519036	0.396914
H	-0.629865	-2.571266	1.233591
H	-1.851287	-2.839588	-0.878138
H	0.560993	-4.690932	-0.717084
H	-0.970013	-5.045563	-1.514768
H	-0.916584	-4.845827	0.234801
H	-0.441774	-1.434868	-2.385618
H	-0.705186	-3.044478	-3.037755
H	0.840897	-2.640820	-2.297828
H	5.014682	-1.985706	1.313063
H	5.225957	-0.348461	0.675691
H	4.800861	-1.445202	-1.390115
H	3.895542	-2.742928	-0.635056
H	-2.617082	3.121979	0.642594
H	-4.620324	-2.608411	-0.306610
H	-5.305920	-1.347792	-1.352691
H	-5.406003	-1.179336	0.412601

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	1.767585
S1	C21	1.817781
F2	C23	1.336603
F3	C23	1.333670
F4	C23	1.327791
F5	C25	1.359374
F6	C25	1.359282
O7	C24	1.315131
O7	C26	1.433485
O8	C24	1.204689
N9	C20	1.320016
N9	C16	1.315720
N10	C19	1.262210
N10	C22	1.450300
C11	H27	1.089980
C11	C13	1.503023
C11	H28	1.091383
C11	C12	1.541024
C12	C17	1.522653
C12	H29	1.093143
C12	C18	1.521783
C13	C14	1.400644
C13	C15	1.398766
C14	C19	1.482486
C14	C16	1.391598
C15	C20	1.388587
C15	C24	1.498093
C16	C23	1.515380
C17	H31	1.090924
C17	H32	1.091045
C17	H30	1.092373
C18	H33	1.091335
C18	H35	1.090642
C18	H34	1.090803
C20	C25	1.505542
C21	C22	1.532873
C21	H36	1.087670
C21	H37	1.088997
C22	H38	1.088906
C22	H39	1.092741
C25	H40	1.089496
C26	H42	1.085316
C26	H41	1.089331
C26	H43	1.089131

Solvation input


CPCM Dielectric	-0.03087301Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.51413794	Eh
Nuclear Repulsion	2824.30035938	Eh
Electronic Energy	-4601.81449732	Eh
One Electron Energy	-8064.94316960	Eh
Two Electron Energy	3463.12867228	Eh
Potential Energy	-3549.13304907	Eh
Kinetic Energy	1771.61891112	Eh
Virial Ratio	2.00332759
Dispersion correction	-0.025134350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89529	2.58291	0.68762
y	-46.87210	44.91383	-1.95826
z	-8.41423	8.10619	-0.30804
μ [Debye]			5.33324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51413794	Eh
Final Single Point Energy	-1777.53927229
CPCM Dielectric	-0.03087301	Eh
Nuclear Repulsion	2824.30035938	Eh
Dispersion correction	-0.025134350	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License