fluthiacet-methyl_CONF9_gas

Title:	fluthiacet-methyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363680
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_CONF9_gas
Cl	-4.889082	-1.495986	-0.580330
S	1.458397	0.156496	-1.516718
S	-3.422495	1.182786	-0.051416
F	-0.529263	-3.927987	-0.085343
O	3.645876	1.436511	-2.298264
O	-2.359476	3.961887	1.223182
O	-0.466551	2.776489	1.153382
N	3.087844	-0.975429	0.133337
N	3.816210	0.029482	-0.502694
N	0.915422	-1.675131	0.443974
C	4.991277	-1.531534	1.540372
C	5.770043	-0.406687	0.871409
C	3.501332	-1.238254	1.505390
C	5.253727	-0.181180	-0.540068
C	1.753746	-0.961989	-0.176164
C	3.169106	0.666701	-1.514759
C	-0.439322	-1.594069	0.174850
C	-1.141317	-0.391573	0.214574
C	-1.166364	-2.757684	-0.065536
C	-2.505638	-0.325085	-0.046221
C	-2.523998	-2.729375	-0.291174
C	-3.189766	-1.513492	-0.288681
C	-2.164344	2.411853	-0.513279
C	-1.543957	3.055589	0.701257
C	-1.941678	4.582958	2.432474
H	5.187023	-2.478087	1.029497
H	5.303656	-1.656831	2.578031
H	5.665252	0.516388	1.447534
H	6.834576	-0.641568	0.829060
H	2.916241	-2.085291	1.853480
H	3.261216	-0.375501	2.137913
H	5.696816	0.701794	-0.994244
H	5.482902	-1.044208	-1.175025
H	-0.600143	0.502159	0.493801
H	-3.059356	-3.649053	-0.482541
H	-1.399186	1.950677	-1.136037
H	-2.692150	3.155593	-1.111347
H	-1.778333	3.849166	3.221771
H	-2.748895	5.250833	2.719119
H	-1.025880	5.157471	2.292248

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	1.724251
S2	C16	1.785172
S2	C15	1.770685
S3	C20	1.764746
S3	C23	1.818479
F4	C19	1.332629
O5	C16	1.197413
O6	C25	1.422207
O6	C24	1.326218
O7	C24	1.201298
N8	C15	1.369594
N8	C13	1.456907
N8	N9	1.394596
N9	C14	1.453351
N9	C16	1.359804
N10	C17	1.383593
N10	C15	1.263301
C11	H26	1.093285
C11	H27	1.090879
C11	C13	1.518938
C11	C12	1.522915
C12	H29	1.090960
C12	C14	1.519771
C12	H28	1.093146
C13	H30	1.086724
C13	H31	1.096396
C14	H32	1.087312
C14	H33	1.095677
C17	C19	1.392974
C17	C18	1.392972
C18	H34	1.081478
C18	C20	1.390614
C19	C21	1.376548
C20	C22	1.392526
C21	H35	1.081220
C21	C22	1.386227
C23	H36	1.089026
C23	C24	1.508103
C23	H37	1.090602
C25	H38	1.090010
C25	H39	1.086196
C25	H40	1.090144

Total SCF energy

	Value	Units
Total Energy	-2327.11582221	Eh
Nuclear Repulsion	2732.04318591	Eh
Electronic Energy	-5059.15900813	Eh
One Electron Energy	-8633.81402446	Eh
Two Electron Energy	3574.65501634	Eh
Potential Energy	-4648.01955070	Eh
Kinetic Energy	2320.90372848	Eh
Virial Ratio	2.00267658
Dispersion correction	-0.020299951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.60924	-31.26471	1.34453
y	14.78264	-14.30914	0.47350
z	14.00257	-12.91338	1.08919
μ [Debye]			4.55989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11582221	Eh
Final Single Point Energy	-2327.13612217
Nuclear Repulsion	2732.04318591	Eh
Dispersion correction	-0.020299951	Eh

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