tefuryltrione_CONF69_gas

Title:	tefuryltrione_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376573
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_CONF69_gas
Cl	0.978220	-0.381550	-2.168561
S	-3.988852	-0.871244	0.287779
O	-1.850110	2.986138	1.034018
O	-2.322659	1.643468	-1.470852
O	1.886952	0.616916	0.931129
O	4.504227	-3.048558	-0.351675
O	2.072468	-3.349446	-0.103970
O	-4.549651	-0.957341	-1.050961
O	-4.426241	-1.821440	1.300170
C	-0.774704	2.576119	0.201498
C	0.337278	3.621086	0.383817
C	-0.404755	4.816407	0.974416
C	-1.483900	4.120180	1.786933
C	-1.242720	2.519338	-1.244987
C	3.072387	-1.250843	0.154665
C	5.426869	0.325366	0.661929
C	4.138208	1.043524	0.291786
C	5.566559	-0.963629	-0.130198
C	2.926260	0.166443	0.502957
C	4.323394	-1.789864	-0.096988
C	1.928222	-2.136167	0.058909
C	-1.416071	-0.537626	-0.874706
C	-2.001598	0.361994	-1.946652
C	0.515330	-1.649358	0.134519
C	-2.187552	-1.034481	0.187489
C	-0.064839	-0.880387	-0.868735
C	-0.279302	-2.105751	1.168466
C	-1.626905	-1.798715	1.196755
C	-4.270526	0.761562	0.935137
H	-0.427268	1.591012	0.522893
H	1.091173	3.245852	1.075699
H	0.848714	3.856454	-0.551367
H	-0.849151	5.431180	0.188450
H	0.231418	5.461756	1.580094
H	-1.092390	3.830534	2.771931
H	-2.370933	4.735560	1.950663
H	-1.577653	3.516978	-1.548659
H	-0.387629	2.257988	-1.881589
H	6.288193	0.967578	0.476620
H	5.429809	0.101576	1.731471
H	4.159454	1.322768	-0.768525
H	4.009408	1.963465	0.861683
H	6.403791	-1.567808	0.223248
H	5.774672	-0.739763	-1.183266
H	-2.926292	-0.070824	-2.317713
H	-1.313169	0.424540	-2.792346
H	0.149052	-2.720177	1.948739
H	-2.247005	-2.184605	1.992717
H	-5.346071	0.835506	1.094585
H	-3.931951	1.511644	0.229571
H	-3.745285	0.873920	1.879973
H	3.597494	-3.488480	-0.307601

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	1.739643
S2	C29	1.778895
S2	O9	1.455719
S2	O8	1.454006
S2	C25	1.811460
O3	C13	1.409625
O3	C10	1.420459
O4	C14	1.408699
O4	C23	1.404151
O5	C19	1.210958
O6	C20	1.296872
O6	H52	1.008781
O7	C21	1.232632
C10	H30	1.092905
C10	C14	1.521375
C10	C11	1.536782
C11	H32	1.091574
C11	H31	1.089889
C11	C12	1.525848
C12	C13	1.519694
C12	H33	1.092326
C12	H34	1.089971
C13	H35	1.098816
C13	H36	1.091938
C14	H37	1.095300
C14	H38	1.097609
C15	C20	1.385241
C15	C21	1.449856
C15	C19	1.466752
C16	H40	1.092708
C16	C17	1.520988
C16	H39	1.090254
C16	C18	1.519370
C17	H41	1.096671
C17	C19	1.510855
C17	H42	1.089800
C18	C20	1.493059
C18	H44	1.096531
C18	H43	1.091290
C21	C24	1.496317
C22	C23	1.516979
C22	C25	1.403676
C22	C26	1.394040
C23	H46	1.092266
C23	H45	1.086313
C24	C27	1.381586
C24	C26	1.390838
C25	C28	1.384556
C27	H47	1.081588
C27	C28	1.382427
C28	H48	1.080273
C29	H50	1.084011
C29	H51	1.086838
C29	H49	1.089811

Total SCF energy

	Value	Units
Total Energy	-2161.06894572	Eh
Nuclear Repulsion	3451.62414873	Eh
Electronic Energy	-5612.69309446	Eh
One Electron Energy	-9833.18438725	Eh
Two Electron Energy	4220.49129279	Eh
Potential Energy	-4315.20240768	Eh
Kinetic Energy	2154.13346195	Eh
Virial Ratio	2.00321962
Dispersion correction	-0.034142007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.06650	-6.51471	3.55178
y	29.65845	-27.85533	1.80312
z	10.28457	-9.85218	0.43239
μ [Debye]			10.18413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06894572	Eh
Final Single Point Energy	-2161.10308773
Nuclear Repulsion	3451.62414873	Eh
Dispersion correction	-0.034142007	Eh

Report data

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