tefuryltrione_CONF99_gas

Title:	tefuryltrione_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376562
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_CONF99_gas
Cl	0.854076	0.337045	-1.710084
S	-4.095810	-1.319933	0.216244
O	-0.557088	3.516862	-1.364470
O	-2.575080	1.693603	-0.294289
O	1.335198	0.176375	1.582425
O	4.622390	-2.413132	-0.549118
O	2.255912	-3.039939	-0.822441
O	-4.688274	-0.797811	-1.002212
O	-4.506044	-2.626519	0.709424
C	-1.111274	3.647436	-0.065863
C	-0.005890	4.247364	0.815338
C	1.263550	3.876016	0.054646
C	0.780502	3.962185	-1.383742
C	-1.562244	2.299200	0.475839
C	2.881507	-1.128677	0.380470
C	4.810549	0.903127	0.918180
C	3.597547	0.837583	1.828440
C	5.315784	-0.499524	0.628284
C	2.487491	-0.026096	1.266441
C	4.221256	-1.385658	0.132829
C	1.906601	-2.019604	-0.225844
C	-1.546073	-0.452157	-0.693881
C	-2.156384	0.797372	-1.298634
C	0.437878	-1.764547	-0.130064
C	-2.296215	-1.380703	0.047046
C	-0.177375	-0.695899	-0.772622
C	-0.340708	-2.669049	0.562972
C	-1.707923	-2.479650	0.649884
C	-4.380366	-0.157757	1.539245
H	-1.982913	4.310000	-0.121261
H	-0.110102	5.331963	0.880221
H	-0.021932	3.856901	1.834030
H	1.571369	2.856218	0.296012
H	2.100782	4.542630	0.262616
H	0.840818	4.996291	-1.749237
H	1.353101	3.335782	-2.070796
H	-0.699146	1.638269	0.621215
H	-1.990363	2.469871	1.469217
H	4.545572	1.397967	-0.019600
H	5.601509	1.499099	1.374085
H	3.186767	1.826465	2.034791
H	3.882411	0.413933	2.798914
H	5.730214	-0.950898	1.537635
H	6.123488	-0.500009	-0.106011
H	-3.045633	0.538993	-1.866765
H	-1.453787	1.266317	-1.983950
H	0.117329	-3.525042	1.039790
H	-2.315750	-3.199702	1.178069
H	-5.451383	-0.183775	1.738639
H	-4.076371	0.834404	1.224243
H	-3.834917	-0.476193	2.424630
H	3.797234	-2.933489	-0.806080

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	1.734849
S2	C25	1.808553
S2	O8	1.451985
S2	O9	1.455570
S2	C29	1.783804
O3	C10	1.417939
O3	C13	1.409905
O4	C23	1.409697
O4	C14	1.409142
O5	C19	1.211866
O6	C20	1.296790
O6	H52	1.008803
O7	C21	1.232489
C10	C14	1.521366
C10	H30	1.096273
C10	C11	1.535677
C11	H31	1.091524
C11	H32	1.091078
C11	C12	1.525788
C12	H33	1.092244
C12	C13	1.519776
C12	H34	1.090222
C13	H36	1.091922
C13	H35	1.098453
C14	H37	1.096769
C14	H38	1.095086
C15	C20	1.386468
C15	C19	1.468291
C15	C21	1.453207
C16	H40	1.090252
C16	C17	1.517973
C16	H39	1.092937
C16	C18	1.518793
C17	H42	1.096561
C17	H41	1.090508
C17	C19	1.514598
C18	C20	1.492883
C18	H43	1.096545
C18	H44	1.091593
C21	C24	1.493779
C22	C23	1.516420
C22	C25	1.404950
C22	C26	1.392460
C23	H46	1.087755
C23	H45	1.086414
C24	C27	1.380079
C24	C26	1.390477
C25	C28	1.384625
C27	H47	1.081609
C27	C28	1.383005
C28	H48	1.080235
C29	H51	1.087577
C29	H49	1.089730
C29	H50	1.084446

Total SCF energy

	Value	Units
Total Energy	-2161.06850086	Eh
Nuclear Repulsion	3466.02016352	Eh
Electronic Energy	-5627.08866438	Eh
One Electron Energy	-9861.79956853	Eh
Two Electron Energy	4234.71090415	Eh
Potential Energy	-4315.19465393	Eh
Kinetic Energy	2154.12615308	Eh
Virial Ratio	2.00322281
Dispersion correction	-0.034594312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09204	-8.83983	3.25221
y	26.40724	-24.89494	1.51229
z	14.09286	-12.34225	1.75061
μ [Debye]			10.14445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06850086	Eh
Final Single Point Energy	-2161.10309517
Nuclear Repulsion	3466.02016352	Eh
Dispersion correction	-0.034594312	Eh

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