fluthiacet-methyl_CONF39_gas

Title:	fluthiacet-methyl_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363709
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_CONF39_gas
Cl	-4.549371	-0.529205	0.389740
S	1.912130	0.866562	0.165769
S	-2.862410	1.043110	-1.861741
F	-0.384140	-3.067636	1.500916
O	4.239198	2.114599	0.445480
O	-2.632087	2.166317	1.245907
O	-4.159707	3.495328	0.291414
N	3.423936	-1.176001	-0.301698
N	4.275693	-0.142710	0.088134
N	1.192476	-1.741097	-0.236343
C	5.293266	-2.730702	-0.400199
C	6.215331	-1.598814	0.034686
C	3.881767	-2.498506	0.111512
C	5.640783	-0.259492	-0.396448
C	2.096087	-0.860997	-0.169949
C	3.686706	1.067870	0.267452
C	-0.146239	-1.410061	-0.136833
C	-0.778993	-0.455541	-0.926380
C	-0.946991	-2.116280	0.760797
C	-2.131790	-0.156419	-0.790440
C	-2.287806	-1.851990	0.918889
C	-2.879349	-0.860621	0.148148
C	-2.372193	2.593639	-1.035784
C	-3.169273	2.824721	0.222425
C	-3.326080	2.232436	2.484359
H	5.276291	-2.801637	-1.490876
H	5.653016	-3.688906	-0.022948
H	6.334831	-1.607832	1.121301
H	7.208997	-1.718858	-0.399402
H	3.180935	-3.220414	-0.298284
H	3.846415	-2.576087	1.204581
H	6.203654	0.573142	0.018597
H	5.651091	-0.169543	-1.488411
H	-0.213601	0.057295	-1.694323
H	-2.864645	-2.410637	1.643012
H	-1.299169	2.583413	-0.844423
H	-2.597772	3.383076	-1.751261
H	-4.338332	1.839411	2.395343
H	-3.375625	3.254649	2.860173
H	-2.757846	1.617596	3.176696

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	1.719644
S2	C16	1.788850
S2	C15	1.769465
S3	C20	1.766454
S3	C23	1.823913
F4	C19	1.330284
O5	C16	1.196906
O6	C25	1.421183
O6	C24	1.330256
O7	C24	1.198095
N8	C15	1.371046
N8	N9	1.394686
N8	C13	1.459237
N9	C16	1.358147
N9	C14	1.453248
N10	C17	1.382622
N10	C15	1.263130
C11	C12	1.523319
C11	H26	1.093113
C11	H27	1.090822
C11	C13	1.519241
C12	C14	1.519791
C12	H28	1.093203
C12	H29	1.090970
C13	H31	1.096389
C13	H30	1.086393
C14	H32	1.087366
C14	H33	1.095710
C17	C18	1.390996
C17	C19	1.394879
C18	C20	1.392125
C18	H34	1.082777
C19	C21	1.375728
C20	C22	1.391292
C21	H35	1.081288
C21	C22	1.388084
C23	H36	1.090002
C23	H37	1.089038
C23	C24	1.507258
C25	H40	1.086392
C25	H39	1.090234
C25	H38	1.089517

Total SCF energy

	Value	Units
Total Energy	-2327.11454726	Eh
Nuclear Repulsion	2751.10160840	Eh
Electronic Energy	-5078.21615566	Eh
One Electron Energy	-8671.47582283	Eh
Two Electron Energy	3593.25966717	Eh
Potential Energy	-4648.03661610	Eh
Kinetic Energy	2320.92206884	Eh
Virial Ratio	2.00266811
Dispersion correction	-0.021875855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.33449	-27.96269	2.37180
y	-0.63051	-0.75216	-1.38267
z	1.41289	-1.16812	0.24477
μ [Debye]			7.00593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11454726	Eh
Final Single Point Energy	-2327.13642312
Nuclear Repulsion	2751.1016084	Eh
Dispersion correction	-0.021875855	Eh

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