fluthiacet-methyl_CONF81_gas

Title:	fluthiacet-methyl_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363685
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_CONF81_gas
Cl	-4.565267	-1.075334	0.614452
S	1.881478	-2.234607	-0.135945
S	-3.553386	0.440278	-2.049432
F	0.157781	-0.937942	2.272465
O	4.219215	-3.495023	-0.182776
O	-3.135326	2.730771	0.519038
O	-2.606979	3.564005	-1.488863
N	3.374204	-0.131073	-0.083468
N	4.235924	-1.219669	0.040759
N	1.129819	0.379009	0.043387
C	5.225189	1.422730	0.178927
C	6.158709	0.229417	0.338186
C	3.818162	1.062456	0.624196
C	5.599697	-0.976695	-0.397990
C	2.051370	-0.482187	-0.044375
C	3.656300	-2.442736	-0.092015
C	-0.196320	-0.010573	0.146684
C	-1.116928	0.308543	-0.846394
C	-0.689379	-0.649115	1.282655
C	-2.464732	-0.012024	-0.734323
C	-2.019356	-0.980396	1.429611
C	-2.906461	-0.666821	0.413814
C	-4.340728	1.909826	-1.305615
C	-3.274645	2.847623	-0.798229
C	-2.052127	3.434967	1.112308
H	5.577024	2.271393	0.767196
H	5.202801	1.743289	-0.866025
H	7.151075	0.458200	-0.052841
H	6.278021	-0.015326	1.396928
H	3.785012	0.886556	1.705967
H	3.109230	1.851781	0.388826
H	5.613214	-0.807121	-1.480366
H	6.171609	-1.877299	-0.188366
H	-0.770980	0.836022	-1.725127
H	-2.354850	-1.475890	2.330221
H	-4.891296	2.383353	-2.118324
H	-5.036576	1.611048	-0.523644
H	-1.095169	3.091618	0.716961
H	-2.101770	3.217273	2.175532
H	-2.134105	4.510505	0.954960

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	1.720109
S2	C16	1.787524
S2	C15	1.763016
S3	C20	1.766142
S3	C23	1.825580
F4	C19	1.334476
O5	C16	1.196837
O6	C25	1.421683
O6	C24	1.329758
O7	C24	1.198314
N8	C15	1.369197
N8	N9	1.393928
N8	C13	1.456845
N9	C16	1.359958
N9	C14	1.453070
N10	C15	1.264364
N10	C17	1.386034
C11	C12	1.523423
C11	H27	1.093245
C11	C13	1.519140
C11	H26	1.090907
C12	H29	1.093192
C12	H28	1.090887
C12	C14	1.519591
C13	H31	1.086746
C13	H30	1.096480
C14	H32	1.095662
C14	H33	1.087250
C17	C18	1.391243
C17	C19	1.393296
C18	H34	1.081705
C18	C20	1.389928
C19	C21	1.378471
C20	C22	1.393593
C21	C22	1.384604
C21	H35	1.081281
C23	H37	1.088555
C23	C24	1.507792
C23	H36	1.089885
C25	H38	1.090851
C25	H40	1.090074
C25	H39	1.086416

Total SCF energy

	Value	Units
Total Energy	-2327.11450832	Eh
Nuclear Repulsion	2753.73875644	Eh
Electronic Energy	-5080.85326476	Eh
One Electron Energy	-8676.87143568	Eh
Two Electron Energy	3596.01817091	Eh
Potential Energy	-4648.04525991	Eh
Kinetic Energy	2320.93075159	Eh
Virial Ratio	2.00266434
Dispersion correction	-0.022340418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.05065	-27.61657	1.43409
y	20.03162	-18.84733	1.18429
z	0.50904	0.40178	0.91082
μ [Debye]			5.26387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11450832	Eh
Final Single Point Energy	-2327.13684874
Nuclear Repulsion	2753.73875644	Eh
Dispersion correction	-0.022340418	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License