fluthiacet-methyl_CONF66_gas

Title:	fluthiacet-methyl_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363693
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_CONF66_gas
Cl	-4.605986	-1.622207	-0.096695
S	1.906658	-1.776316	-1.280994
S	-3.800397	1.215484	-0.858775
F	0.133860	-2.612451	1.233211
O	4.306149	-2.556466	-2.111962
O	-3.647501	3.965854	0.567621
O	-1.439397	3.912215	0.229367
N	3.289071	-0.236410	0.260152
N	4.206387	-1.067905	-0.380137
N	1.025123	-0.049491	0.638912
C	5.059303	0.776678	1.580401
C	6.055302	-0.148056	0.892126
C	3.678046	0.145165	1.611205
C	5.550175	-0.527259	-0.490157
C	1.985174	-0.571968	0.006026
C	3.689150	-1.883163	-1.337677
C	-0.284228	-0.444312	0.419085
C	-1.218540	0.474264	-0.054434
C	-0.734031	-1.720949	0.742796
C	-2.554525	0.136393	-0.234272
C	-2.053416	-2.085102	0.588408
C	-2.955311	-1.158986	0.097838
C	-2.889003	2.719797	-1.268589
C	-2.553563	3.590195	-0.078803
C	-3.460983	4.755798	1.735531
H	5.373835	0.993089	2.602232
H	5.007665	1.731705	1.050885
H	7.030354	0.331855	0.797784
H	6.197565	-1.054709	1.485943
H	3.666870	-0.735711	2.264102
H	2.925933	0.841598	1.972064
H	5.541703	0.347505	-1.149981
H	6.170226	-1.293417	-0.949319
H	-0.854982	1.471916	-0.254053
H	-2.375860	-3.083614	0.849583
H	-1.987218	2.497759	-1.837518
H	-3.567429	3.262889	-1.930906
H	-2.975086	5.704410	1.505688
H	-2.865811	4.229057	2.481408
H	-4.455130	4.942937	2.130899

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	1.725440
S2	C16	1.786591
S2	C15	1.764381
S3	C20	1.762566
S3	C23	1.805975
F4	C19	1.337355
O5	C16	1.197306
O6	C25	1.422257
O6	C24	1.325022
O7	C24	1.200013
N8	C13	1.456793
N8	N9	1.393852
N8	C15	1.370156
N9	C14	1.452642
N9	C16	1.359802
N10	C15	1.263022
N10	C17	1.385138
C11	H27	1.093220
C11	H26	1.090827
C11	C13	1.519088
C11	C12	1.523440
C12	H28	1.090844
C12	C14	1.519755
C12	H29	1.093104
C13	H31	1.086698
C13	H30	1.096514
C14	H33	1.087332
C14	H32	1.095742
C17	C19	1.391730
C17	C18	1.393177
C18	C20	1.389732
C18	H34	1.080431
C19	C21	1.377396
C20	C22	1.396042
C21	C22	1.382666
C21	H35	1.081300
C23	H36	1.089127
C23	C24	1.511854
C23	H37	1.092646
C25	H38	1.090316
C25	H40	1.086124
C25	H39	1.089963

Total SCF energy

	Value	Units
Total Energy	-2327.11567564	Eh
Nuclear Repulsion	2692.49185446	Eh
Electronic Energy	-5019.60753010	Eh
One Electron Energy	-8554.67923506	Eh
Two Electron Energy	3535.07170496	Eh
Potential Energy	-4648.02703278	Eh
Kinetic Energy	2320.91135714	Eh
Virial Ratio	2.00267323
Dispersion correction	-0.019569986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.67907	-26.75550	0.92357
y	23.32786	-21.83777	1.49009
z	9.39067	-8.43356	0.95711
μ [Debye]			5.07686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11567564	Eh
Final Single Point Energy	-2327.13524563
Nuclear Repulsion	2692.49185446	Eh
Dispersion correction	-0.019569986	Eh

Report data

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