tefuryltrione_CONF45_gas

Title:	tefuryltrione_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376590
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23ClO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
tefuryltrione_CONF45_gas
Cl	0.917644	-0.292587	-2.176956
S	-4.021476	-0.870003	0.316157
O	-1.689507	2.592869	0.981858
O	-2.635249	1.532008	-1.539973
O	1.838239	0.762022	0.935895
O	4.505268	-2.855793	-0.382013
O	2.088170	-3.205974	-0.086604
O	-4.579748	-0.947549	-1.023290
O	-4.422882	-1.853100	1.312790
C	-0.877695	2.596313	-0.170128
C	-0.014050	3.844338	-0.015041
C	0.243259	3.872864	1.495326
C	-0.887868	2.996984	2.071766
C	-1.746896	2.614033	-1.410011
C	3.047054	-1.084791	0.142078
C	5.381367	0.535864	0.602239
C	4.071260	1.229542	0.261855
C	5.528484	-0.748037	-0.196554
C	2.878890	0.329625	0.491053
C	4.304177	-1.599673	-0.131709
C	1.920487	-1.994403	0.067890
C	-1.466564	-0.500063	-0.874528
C	-2.089237	0.321011	-1.988053
C	0.498977	-1.536274	0.149103
C	-2.216639	-0.979197	0.209298
C	-0.106815	-0.809440	-0.868867
C	-0.276559	-1.982802	1.202143
C	-1.629016	-1.701975	1.234615
C	-4.372636	0.731732	1.008972
H	-0.218801	1.720225	-0.172905
H	0.904315	3.790542	-0.599200
H	-0.564609	4.732489	-0.338029
H	0.227966	4.886959	1.893642
H	1.215080	3.440183	1.728479
H	-0.470180	2.125738	2.588189
H	-1.523232	3.534305	2.778594
H	-2.371130	3.511660	-1.391818
H	-1.092217	2.687430	-2.290480
H	6.225720	1.195252	0.400096
H	5.411959	0.309224	1.670719
H	4.066057	1.514283	-0.797307
H	3.936403	2.144363	0.838777
H	6.387534	-1.334739	0.132923
H	5.703204	-0.517506	-1.254244
H	-2.903697	-0.246223	-2.432403
H	-1.352784	0.498599	-2.775001
H	0.171386	-2.568464	1.993419
H	-2.233795	-2.080890	2.045473
H	-3.850386	0.837049	1.955876
H	-5.449871	0.747612	1.172672
H	-4.073199	1.513330	0.322652
H	3.607835	-3.313445	-0.315468

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	C26	1.740043
S2	C29	1.780129
S2	O9	1.456325
S2	O8	1.453203
S2	C25	1.811292
O3	C10	1.409299
O3	C13	1.412032
O4	C14	1.406001
O4	C23	1.401934
O5	C19	1.211530
O6	C20	1.296506
O6	H52	1.009584
O7	C21	1.232838
C10	H30	1.096211
C10	C14	1.514310
C10	C11	1.525615
C11	H31	1.089739
C11	C12	1.532394
C11	H32	1.093732
C12	H34	1.089041
C12	H33	1.089623
C12	C13	1.542367
C13	H36	1.091791
C13	H35	1.095548
C14	H38	1.099644
C14	H37	1.093496
C15	C21	1.449845
C15	C20	1.385793
C15	C19	1.466504
C16	H40	1.092681
C16	C17	1.520997
C16	H39	1.090223
C16	C18	1.519248
C17	H41	1.096781
C17	C19	1.511333
C17	H42	1.089919
C18	H44	1.096531
C18	C20	1.492788
C18	H43	1.091211
C21	C24	1.495717
C22	C26	1.394512
C22	C23	1.517176
C22	C25	1.402448
C23	H46	1.092331
C23	H45	1.087450
C24	C26	1.389797
C24	C27	1.381932
C25	C28	1.385274
C27	C28	1.381687
C27	H47	1.081560
C28	H48	1.080197
C29	H49	1.086492
C29	H50	1.089718
C29	H51	1.082402

Total SCF energy

	Value	Units
Total Energy	-2161.06926618	Eh
Nuclear Repulsion	3486.98288470	Eh
Electronic Energy	-5648.05215088	Eh
One Electron Energy	-9903.93944616	Eh
Two Electron Energy	4255.88729528	Eh
Potential Energy	-4315.20568413	Eh
Kinetic Energy	2154.13641795	Eh
Virial Ratio	2.00321839
Dispersion correction	-0.035224085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59407	-7.07123	3.52284
y	27.63187	-25.82495	1.80692
z	10.41860	-10.04137	0.37723
μ [Debye]			10.10909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06926618	Eh
Final Single Point Energy	-2161.10449027
Nuclear Repulsion	3486.9828847	Eh
Dispersion correction	-0.035224085	Eh

Report data

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