tefuryltrione_CONF366_gas

Title:	tefuryltrione_CONF366_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376594
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_CONF366_gas
Cl	0.689980	-0.242887	2.102083
S	-4.013568	-1.154798	-0.662594
O	-1.424302	4.402701	-0.796413
O	-1.556796	1.620549	1.472979
O	1.557802	0.347391	-1.117526
O	4.535567	-2.764628	0.733966
O	2.139900	-3.341538	0.589984
O	-4.355200	0.257112	-0.680736
O	-4.338272	-1.992662	-1.805028
C	-1.090027	3.650918	0.357586
C	0.440356	3.597752	0.410453
C	0.825490	3.798706	-1.051745
C	-0.263398	4.751236	-1.520659
C	-1.741009	2.280656	0.237733
C	2.935824	-1.238885	-0.071933
C	5.119395	0.431003	-0.909996
C	3.771202	1.084299	-0.649771
C	5.388218	-0.663214	0.109561
C	2.645113	0.076854	-0.659284
C	4.232968	-1.597419	0.254597
C	1.886280	-2.202072	0.193414
C	-1.573661	-0.668531	0.674697
C	-2.188176	0.383903	1.582801
C	0.443534	-1.863338	-0.003561
C	-2.255619	-1.363392	-0.331800
C	-0.221088	-0.968968	0.823423
C	-0.268184	-2.532447	-0.982074
C	-1.617111	-2.286513	-1.146828
C	-4.786049	-1.906128	0.766493
H	-1.498967	4.149919	1.244065
H	0.827177	4.413538	1.025771
H	0.808272	2.662795	0.831960
H	0.785834	2.851614	-1.591009
H	1.826457	4.213115	-1.179131
H	0.019362	5.793218	-1.316254
H	-0.475086	4.671309	-2.589435
H	-2.806292	2.395511	0.006425
H	-1.285184	1.715094	-0.587246
H	5.136182	0.007183	-1.916837
H	5.916251	1.173962	-0.872363
H	3.549729	1.862404	-1.379926
H	3.772909	1.563956	0.336357
H	5.573145	-0.223222	1.096782
H	6.281428	-1.239221	-0.138186
H	-2.062346	0.062809	2.620494
H	-3.259534	0.482629	1.399653
H	0.232676	-3.245962	-1.622136
H	-2.171248	-2.808182	-1.913394
H	-4.520072	-1.372934	1.675948
H	-4.484219	-2.948415	0.836112
H	-5.862232	-1.842806	0.608646
H	3.676509	-3.288547	0.793123

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	1.729801
S2	O8	1.452767
S2	C25	1.800922
S2	O9	1.453480
S2	C29	1.789836
O3	C13	1.411987
O3	C10	1.417262
O4	C14	1.412625
O4	C23	1.392837
O5	C19	1.210546
O6	C20	1.297589
O6	H52	1.007954
O7	C21	1.232872
C10	C14	1.521762
C10	H30	1.096394
C10	C11	1.532219
C11	H31	1.092590
C11	H32	1.089576
C11	C12	1.525363
C12	H34	1.090824
C12	H33	1.090579
C12	C13	1.520813
C13	H36	1.092466
C13	H35	1.098845
C14	H37	1.096140
C14	H38	1.099194
C15	C19	1.469919
C15	C20	1.384829
C15	C21	1.449028
C16	H40	1.090130
C16	C17	1.520571
C16	H39	1.092536
C16	C18	1.519563
C17	C19	1.510997
C17	H42	1.096596
C17	H41	1.089782
C18	C20	1.492775
C18	H44	1.091323
C18	H43	1.096538
C21	C24	1.495010
C22	C26	1.393498
C22	C25	1.400334
C22	C23	1.519835
C23	H46	1.091374
C23	H45	1.093500
C24	C27	1.382656
C24	C26	1.387632
C25	C28	1.387125
C27	H47	1.081501
C27	C28	1.381026
C28	H48	1.080199
C29	H51	1.089539
C29	H49	1.087266
C29	H50	1.087341

Total SCF energy

	Value	Units
Total Energy	-2161.06819817	Eh
Nuclear Repulsion	3428.77230622	Eh
Electronic Energy	-5589.84050439	Eh
One Electron Energy	-9787.47258212	Eh
Two Electron Energy	4197.63207773	Eh
Potential Energy	-4315.19622099	Eh
Kinetic Energy	2154.12802282	Eh
Virial Ratio	2.00322180
Dispersion correction	-0.033436554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90978	-6.52894	2.38084
y	20.76237	-21.38705	-0.62468
z	-5.38397	6.28597	0.90200
μ [Debye]			6.66330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06819817	Eh
Final Single Point Energy	-2161.10163473
Nuclear Repulsion	3428.77230622	Eh
Dispersion correction	-0.033436554	Eh

Report data

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