tefuryltrione_CONF263_gas

Title:	tefuryltrione_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376604
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_CONF263_gas
Cl	1.867535	0.752287	-0.765704
S	-3.520099	-0.555131	-0.268680
O	-2.681146	3.852244	1.568899
O	-1.680344	2.357862	-0.614297
O	1.644407	-2.515138	-1.687347
O	4.960682	-2.056814	1.607363
O	2.647776	-1.387294	2.140041
O	-3.732222	-0.031410	-1.607780
O	-4.134932	-1.818573	0.110850
C	-1.490989	4.203767	0.883086
C	-1.882771	5.259087	-0.155613
C	-3.162155	5.840730	0.434158
C	-3.772560	4.609159	1.084920
C	-0.821199	2.970996	0.311726
C	3.237212	-2.161456	0.006981
C	5.242158	-2.611283	-1.971572
C	3.855451	-3.164920	-2.247877
C	5.612998	-2.834198	-0.515453
C	2.798551	-2.582403	-1.333109
C	4.553837	-2.326625	0.404984
C	2.311460	-1.606862	0.974246
C	-0.767577	0.105158	-0.491501
C	-1.100909	1.310649	-1.348638
C	0.893034	-1.304606	0.614220
C	-1.752155	-0.736529	0.049719
C	0.550248	-0.214695	-0.176276
C	-0.107455	-2.087859	1.152484
C	-1.429607	-1.815822	0.855394
C	-4.034537	0.665032	0.923989
H	-0.786350	4.637751	1.606482
H	-1.097489	6.001105	-0.299428
H	-2.085991	4.795499	-1.122297
H	-3.815579	6.291927	-0.312310
H	-2.934818	6.601929	1.183922
H	-4.436321	4.845147	1.919324
H	-4.348484	4.032380	0.349759
H	0.122642	3.275621	-0.162972
H	-0.560238	2.284851	1.128995
H	5.979809	-3.083869	-2.620406
H	5.266508	-1.542086	-2.195857
H	3.852264	-4.251561	-2.101298
H	3.543593	-2.991868	-3.277906
H	6.559382	-2.356399	-0.255705
H	5.746173	-3.904060	-0.315676
H	-1.821705	1.028260	-2.109847
H	-0.199302	1.652187	-1.862733
H	0.142652	-2.928972	1.784724
H	-2.209520	-2.454371	1.243778
H	-5.106764	0.801837	0.783694
H	-3.509065	1.600745	0.762643
H	-3.842567	0.288106	1.925837
H	4.152657	-1.748236	2.126000

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	1.737160
S2	O9	1.455455
S2	C25	1.805522
S2	O8	1.453433
S2	C29	1.782106
O3	C10	1.417879
O3	C13	1.413627
O4	C14	1.404130
O4	C23	1.404157
O5	C19	1.209156
O6	H52	1.008518
O6	C20	1.297704
O7	C21	1.233044
C10	C14	1.514858
C10	H30	1.099163
C10	C11	1.531695
C11	H32	1.091187
C11	H31	1.089927
C11	C12	1.524127
C12	H33	1.089842
C12	H34	1.092361
C12	C13	1.520807
C13	H35	1.092016
C13	H36	1.097645
C14	H37	1.099532
C14	H38	1.098556
C15	C21	1.449204
C15	C19	1.471551
C15	C20	1.385348
C16	C17	1.518491
C16	H39	1.090161
C16	C18	1.519044
C16	H40	1.092739
C17	C19	1.514320
C17	H42	1.090029
C17	H41	1.096487
C18	H43	1.091514
C18	H44	1.096472
C18	C20	1.492199
C21	C24	1.494292
C22	C26	1.392241
C22	C25	1.403834
C22	C23	1.516246
C23	H45	1.085693
C23	H46	1.092629
C24	C26	1.389350
C24	C27	1.379925
C25	C28	1.384927
C27	H47	1.081551
C27	C28	1.382155
C28	H48	1.080209
C29	H50	1.085224
C29	H49	1.089986
C29	H51	1.087486

Total SCF energy

	Value	Units
Total Energy	-2161.07154314	Eh
Nuclear Repulsion	3343.05563044	Eh
Electronic Energy	-5504.12717358	Eh
One Electron Energy	-9616.20654729	Eh
Two Electron Energy	4112.07937371	Eh
Potential Energy	-4315.21223207	Eh
Kinetic Energy	2154.14068893	Eh
Virial Ratio	2.00321746
Dispersion correction	-0.031305230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.17505	6.69166	2.51661
y	19.31754	-18.69289	0.62464
z	0.25952	0.01055	0.27007
μ [Debye]			6.62646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07154314	Eh
Final Single Point Energy	-2161.10284837
Nuclear Repulsion	3343.05563044	Eh
Dispersion correction	-0.031305230	Eh

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