fluthiacet-methyl_CONF44_gas

Title:	fluthiacet-methyl_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363707
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_CONF44_gas
Cl	-4.767884	-1.284021	-0.806524
S	1.777054	-0.509958	-1.625649
S	-3.989901	0.991954	1.084274
F	-0.004778	-2.870521	-0.838257
O	4.167001	-0.036312	-2.678035
O	-2.728184	3.388683	-0.211267
O	-1.029358	3.451853	1.239838
N	3.127695	-0.727267	0.561006
N	4.029915	-0.295351	-0.410545
N	0.854964	-0.865975	0.917691
C	4.850266	-0.593370	2.273674
C	5.824731	-0.107986	1.208301
C	3.422577	-0.231842	1.900283
C	5.417297	-0.642739	-0.154142
C	1.829877	-0.749764	0.121054
C	3.538946	-0.227303	-1.676699
C	-0.448828	-0.957823	0.462141
C	-1.401569	-0.053295	0.929006
C	-0.885256	-1.968181	-0.390059
C	-2.734252	-0.117889	0.542814
C	-2.203580	-2.075014	-0.777203
C	-3.120138	-1.148910	-0.315688
C	-3.038570	2.310226	1.860036
C	-2.136845	3.103352	0.936683
C	-1.966831	4.125771	-1.159647
H	4.931571	-1.677630	2.387507
H	5.084838	-0.151116	3.242969
H	5.836141	0.984693	1.179091
H	6.840952	-0.435176	1.432722
H	2.703946	-0.690847	2.573653
H	3.274371	0.853844	1.934805
H	6.012459	-0.208244	-0.953596
H	5.536212	-1.731321	-0.191714
H	-1.046193	0.707605	1.608906
H	-2.511081	-2.875466	-1.435922
H	-3.802458	2.982204	2.261755
H	-2.458158	1.955429	2.710858
H	-1.060152	3.591188	-1.442995
H	-1.690352	5.108393	-0.776476
H	-2.607042	4.240352	-2.029548

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	1.724599
S2	C15	1.763879
S2	C16	1.785151
S3	C20	1.761132
S3	C23	1.801299
F4	C19	1.338036
O5	C16	1.197332
O6	C24	1.322454
O6	C25	1.422105
O7	C24	1.199951
N8	C15	1.370546
N8	N9	1.394440
N8	C13	1.458103
N9	C16	1.359716
N9	C14	1.453014
N10	C15	1.264354
N10	C17	1.384137
C11	H26	1.093247
C11	H27	1.090938
C11	C13	1.519348
C11	C12	1.523220
C12	H29	1.090928
C12	H28	1.093129
C12	C14	1.519281
C13	H31	1.096299
C13	H30	1.086528
C14	H33	1.095702
C14	H32	1.087258
C17	C18	1.394220
C17	C19	1.391955
C18	H34	1.080521
C18	C20	1.389014
C19	C21	1.378141
C20	C22	1.396044
C21	H35	1.081291
C21	C22	1.382296
C23	H37	1.089338
C23	C24	1.514839
C23	H36	1.093827
C25	H39	1.090324
C25	H40	1.086152
C25	H38	1.090015

Total SCF energy

	Value	Units
Total Energy	-2327.11549018	Eh
Nuclear Repulsion	2736.40227010	Eh
Electronic Energy	-5063.51776028	Eh
One Electron Energy	-8642.39656702	Eh
Two Electron Energy	3578.87880674	Eh
Potential Energy	-4648.02737868	Eh
Kinetic Energy	2320.91188850	Eh
Virial Ratio	2.00267292
Dispersion correction	-0.020118278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.38294	-29.30318	1.07976
y	15.78868	-15.26114	0.52753
z	13.33730	-12.21722	1.12008
μ [Debye]			4.17563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11549018	Eh
Final Single Point Energy	-2327.13560846
Nuclear Repulsion	2736.4022701	Eh
Dispersion correction	-0.020118278	Eh

Report data

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