fluthiacet-methyl_CONF10_gas

Title:	fluthiacet-methyl_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363745
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_CONF10_gas
Cl	-5.013413	-1.489387	0.447421
S	1.169771	0.535316	1.183581
S	-3.646365	1.003077	-0.698930
F	-0.561428	-3.804121	0.666544
O	3.280776	1.942006	1.948632
O	-0.535940	3.434368	-0.589497
O	-1.795056	2.648017	1.087329
N	2.935348	-0.793833	-0.154473
N	3.648643	0.086827	0.660295
N	0.820475	-1.691532	-0.358817
C	4.998436	-1.767624	-0.993312
C	5.773011	-0.819280	-0.087279
C	3.622386	-2.051780	-0.416313
C	4.966783	0.444186	0.162273
C	1.589293	-0.801424	0.103104
C	2.889754	0.981691	1.346457
C	-0.548074	-1.607575	-0.165672
C	-1.286843	-0.475205	-0.504577
C	-1.240012	-2.703485	0.339995
C	-2.661155	-0.401371	-0.312975
C	-2.603286	-2.670413	0.528589
C	-3.306556	-1.521461	0.207120
C	-2.426174	2.215495	-1.206405
C	-1.567633	2.764356	-0.078889
C	0.313921	4.111316	0.332018
H	4.890755	-1.328830	-1.988875
H	5.533297	-2.710500	-1.115022
H	5.990225	-1.305187	0.867566
H	6.730234	-0.549203	-0.535478
H	3.002237	-2.612677	-1.110335
H	3.701338	-2.631960	0.510547
H	5.434128	1.078642	0.911392
H	4.864818	1.023617	-0.762164
H	-0.752979	0.347833	-0.959050
H	-3.115413	-3.532174	0.933874
H	-1.815315	1.865980	-2.040604
H	-3.018714	3.043234	-1.607644
H	1.064600	4.615486	-0.270175
H	0.805273	3.419564	1.015098
H	-0.238861	4.847095	0.916470

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	1.723988
S2	C16	1.784410
S2	C15	1.769266
S3	C23	1.793420
S3	C20	1.758429
F4	C19	1.333608
O5	C16	1.199049
O6	C24	1.331926
O6	C25	1.424680
O7	C24	1.193868
N8	N9	1.395779
N8	C13	1.457056
N8	C15	1.370499
N9	C16	1.359232
N9	C14	1.453693
N10	C15	1.263624
N10	C17	1.384659
C11	C13	1.518942
C11	H27	1.090828
C11	H26	1.093289
C11	C12	1.523226
C12	H28	1.093168
C12	C14	1.519416
C12	H29	1.090917
C13	H31	1.096317
C13	H30	1.086672
C14	H33	1.095774
C14	H32	1.087256
C17	C19	1.391221
C17	C18	1.393879
C18	H34	1.081179
C18	C20	1.389567
C19	C21	1.376654
C20	C22	1.393428
C21	H35	1.081278
C21	C22	1.384927
C23	C24	1.519748
C23	H36	1.091420
C23	H37	1.094188
C25	H39	1.089287
C25	H40	1.090194
C25	H38	1.086436

Total SCF energy

	Value	Units
Total Energy	-2327.11483180	Eh
Nuclear Repulsion	2790.99101742	Eh
Electronic Energy	-5118.10584922	Eh
One Electron Energy	-8751.45668026	Eh
Two Electron Energy	3633.35083103	Eh
Potential Energy	-4648.02490043	Eh
Kinetic Energy	2320.91006863	Eh
Virial Ratio	2.00267342
Dispersion correction	-0.021909941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.79521	-36.44950	2.34571
y	11.60135	-11.50926	0.09209
z	-8.18239	6.81162	-1.37077
μ [Debye]			6.90970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.1148318	Eh
Final Single Point Energy	-2327.13674174
Nuclear Repulsion	2790.99101742	Eh
Dispersion correction	-0.021909941	Eh

Report data

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