fluthiacet-methyl_CONF101_gas

Title:	fluthiacet-methyl_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363743
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClFN3O3S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
fluthiacet-methyl_CONF101_gas
Cl	-4.659064	-0.962134	-1.033218
S	1.960384	-0.050137	-1.732830
S	-2.930975	1.745965	-1.416132
F	-0.577320	-3.058216	0.971650
O	4.404522	0.322349	-2.703054
O	-2.082300	2.759091	1.329633
O	-3.721644	1.541282	2.238688
N	3.244416	-0.519629	0.459061
N	4.212869	-0.375116	-0.533546
N	0.985579	-0.887144	0.684550
C	4.948740	-1.084865	2.099020
C	6.003204	-0.922321	1.011277
C	3.611766	-1.478736	1.495436
C	5.517111	0.048734	-0.052377
C	1.962838	-0.527333	-0.030506
C	3.749557	-0.004932	-1.756371
C	-0.317976	-0.854105	0.226925
C	-0.924917	0.266202	-0.332170
C	-1.119355	-1.980619	0.411121
C	-2.260326	0.265325	-0.726621
C	-2.439919	-2.019641	0.025815
C	-3.009210	-0.894813	-0.553137
C	-3.958833	2.298392	-0.017814
C	-3.262730	2.148012	1.312963
C	-1.295298	2.585607	2.500291
H	5.250201	-1.847019	2.818965
H	4.833789	-0.148878	2.652139
H	6.939720	-0.553082	1.431779
H	6.216954	-1.889207	0.548361
H	3.659502	-2.485991	1.064997
H	2.816632	-1.467964	2.235634
H	5.444206	1.062475	0.356991
H	6.185920	0.075066	-0.909206
H	-0.363043	1.185378	-0.435279
H	-3.018481	-2.920677	0.175256
H	-4.178903	3.350076	-0.215294
H	-4.896416	1.747971	0.014504
H	-1.808882	2.944325	3.392363
H	-0.392307	3.168960	2.341755
H	-1.028864	1.537665	2.644651

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.719601
S2	C15	1.767945
S2	C16	1.789899
S3	C23	1.821253
S3	C20	1.765642
F4	C19	1.330117
O5	C16	1.196788
O6	C24	1.329327
O6	C25	1.421235
O7	C24	1.198203
N8	C15	1.371925
N8	N9	1.394293
N8	C13	1.459077
N9	C14	1.453348
N9	C16	1.359042
N10	C17	1.381944
N10	C15	1.263251
C11	H26	1.090907
C11	C13	1.518864
C11	C12	1.523647
C11	H27	1.093264
C12	H28	1.090973
C12	H29	1.093091
C12	C14	1.520064
C13	H31	1.086392
C13	H30	1.096412
C14	H32	1.095704
C14	H33	1.087269
C17	C19	1.394694
C17	C18	1.391421
C18	C20	1.392447
C18	H34	1.082228
C19	C21	1.376180
C20	C22	1.391705
C21	H35	1.081172
C21	C22	1.387269
C23	C24	1.509351
C23	H36	1.092460
C23	H37	1.087690
C25	H39	1.086659
C25	H38	1.090064
C25	H40	1.090875

Total SCF energy

	Value	Units
Total Energy	-2327.11410721	Eh
Nuclear Repulsion	2755.97922093	Eh
Electronic Energy	-5083.09332814	Eh
One Electron Energy	-8681.34518418	Eh
Two Electron Energy	3598.25185604	Eh
Potential Energy	-4648.03421269	Eh
Kinetic Energy	2320.92010548	Eh
Virial Ratio	2.00266877
Dispersion correction	-0.022035732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.88641	-29.02980	1.85662
y	7.98084	-7.83506	0.14578
z	17.91434	-16.59021	1.32413
μ [Debye]			5.80822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11410721	Eh
Final Single Point Energy	-2327.13614294
Nuclear Repulsion	2755.97922093	Eh
Dispersion correction	-0.022035732	Eh

Report data

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