tefuryltrione_CONF59_gas

Title:	tefuryltrione_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376576
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_CONF59_gas
Cl	1.150486	0.899890	1.463238
S	-3.910736	-0.918356	0.026461
O	-1.547660	1.965104	-1.566201
O	-2.529587	2.087322	1.175095
O	1.582627	-2.344600	1.663330
O	4.796953	-0.656542	-1.306394
O	2.412857	-0.432434	-1.876543
O	-4.315600	-1.985110	-0.877778
O	-4.268386	-0.994250	1.433917
C	-1.891578	3.167983	-0.906357
C	-1.005515	4.274591	-1.511981
C	-0.320903	3.578664	-2.688205
C	-0.306911	2.134081	-2.215723
C	-1.691098	3.059822	0.596218
C	3.093988	-1.346676	0.167602
C	5.082532	-1.571050	2.193190
C	3.857677	-2.458309	2.328066
C	5.542277	-1.535604	0.745877
C	2.726837	-2.053958	1.404036
C	4.424893	-1.164200	-0.171065
C	2.093955	-0.865829	-0.764078
C	-1.318462	0.018633	0.713517
C	-1.911279	0.958711	1.743295
C	0.630910	-0.872163	-0.461388
C	-2.113962	-0.783271	-0.118242
C	0.056488	-0.063594	0.513545
C	-0.193662	-1.616646	-1.281636
C	-1.563628	-1.589766	-1.097050
C	-4.568046	0.588654	-0.664545
H	-2.951938	3.358641	-1.106751
H	-1.583262	5.148117	-1.811503
H	-0.261961	4.617180	-0.786422
H	0.674334	3.970177	-2.897092
H	-0.916719	3.675739	-3.597701
H	-0.231632	1.399094	-3.017361
H	0.534251	1.960090	-1.531011
H	-0.634109	2.868853	0.813275
H	-1.932943	4.030470	1.046288
H	4.847174	-0.557263	2.526738
H	5.889293	-1.930810	2.832362
H	3.472193	-2.468729	3.347820
H	4.121158	-3.495112	2.088458
H	5.918587	-2.519150	0.440787
H	6.365172	-0.834659	0.593868
H	-1.142193	1.254400	2.459938
H	-2.684522	0.439559	2.304173
H	0.233583	-2.235163	-2.059192
H	-2.201328	-2.200712	-1.718587
H	-4.124791	0.756598	-1.642998
H	-4.368430	1.424360	-0.004450
H	-5.640253	0.421182	-0.762073
H	3.953973	-0.469679	-1.828139

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	1.739842
S2	C25	1.807646
S2	O9	1.454168
S2	O8	1.455860
S2	C29	1.783431
O3	C13	1.410635
O3	C10	1.414423
O4	C14	1.408516
O4	C23	1.406740
O5	C19	1.208686
O6	C20	1.298121
O6	H52	1.008836
O7	C21	1.235762
C10	H30	1.095843
C10	C14	1.519744
C10	C11	1.541580
C11	H32	1.093927
C11	H31	1.089290
C11	C12	1.528565
C12	H34	1.091606
C12	C13	1.519952
C12	H33	1.089685
C13	H36	1.098479
C13	H35	1.090182
C14	H37	1.095814
C14	H38	1.096909
C15	C20	1.385388
C15	C19	1.470992
C15	C21	1.448899
C16	H40	1.090335
C16	C17	1.518450
C16	C18	1.518992
C16	H39	1.092891
C17	H42	1.096264
C17	H41	1.090231
C17	C19	1.515299
C18	C20	1.492404
C18	H43	1.096381
C18	H44	1.091598
C21	C24	1.494042
C22	C25	1.402745
C22	C23	1.515131
C22	C26	1.391847
C23	H45	1.092018
C23	H46	1.087202
C24	C26	1.390769
C24	C27	1.380935
C25	C28	1.382522
C27	H47	1.081524
C27	C28	1.382607
C28	H48	1.079919
C29	H50	1.083502
C29	H49	1.087221
C29	H51	1.089581

Total SCF energy

	Value	Units
Total Energy	-2161.06734288	Eh
Nuclear Repulsion	3479.84305781	Eh
Electronic Energy	-5640.91040069	Eh
One Electron Energy	-9889.89587411	Eh
Two Electron Energy	4248.98547342	Eh
Potential Energy	-4315.21020516	Eh
Kinetic Energy	2154.14286227	Eh
Virial Ratio	2.00321449
Dispersion correction	-0.035243394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92043	-3.05010	2.87033
y	15.98037	-14.46182	1.51855
z	-6.44032	6.03205	-0.40826
μ [Debye]			8.31889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06734288	Eh
Final Single Point Energy	-2161.10258628
Nuclear Repulsion	3479.84305781	Eh
Dispersion correction	-0.035243394	Eh

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