tefuryltrione_CONF27_gas

Title:	tefuryltrione_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376603
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_CONF27_gas
Cl	0.660905	-0.788169	2.298499
S	-3.921755	-0.876828	-0.858952
O	-1.830434	3.441473	-0.519582
O	-2.352473	1.388124	1.411396
O	1.695313	0.659599	-0.610117
O	4.546041	-2.919918	0.451736
O	2.152704	-3.368574	0.169619
O	-4.221776	-1.646109	-2.057716
O	-4.694167	-1.116530	0.349329
C	-1.349405	3.471155	0.811362
C	-0.019678	4.254442	0.782616
C	0.045919	4.794700	-0.645263
C	-0.766566	3.749270	-1.392978
C	-1.126184	2.071968	1.347207
C	3.013931	-1.197507	-0.019267
C	5.276999	0.500311	-0.525925
C	3.965314	1.154670	-0.124123
C	5.492293	-0.777758	0.265347
C	2.780737	0.227319	-0.288569
C	4.296219	-1.669520	0.223918
C	1.933521	-2.165713	0.010779
C	-1.551580	-0.780603	0.703297
C	-2.255621	0.032871	1.772401
C	0.505850	-1.765308	-0.171842
C	-2.166802	-1.140206	-0.506588
C	-0.210518	-1.131930	0.835649
C	-0.141236	-2.117599	-1.338588
C	-1.478618	-1.808048	-1.505476
C	-4.026634	0.847082	-1.292076
H	-2.104213	3.978233	1.421296
H	0.014345	5.038237	1.538297
H	0.824704	3.585000	0.970283
H	1.065124	4.892312	-1.018906
H	-0.433799	5.772585	-0.716360
H	-1.185814	4.106578	-2.334819
H	-0.149500	2.865772	-1.606518
H	-0.407077	1.560192	0.695173
H	-0.666952	2.139039	2.345018
H	5.265797	0.272617	-1.594706
H	6.110879	1.183258	-0.361747
H	3.772932	2.062987	-0.694985
H	4.006127	1.447012	0.932175
H	5.688393	-0.543253	1.318415
H	6.360643	-1.335284	-0.089484
H	-1.736242	-0.083021	2.727793
H	-3.271096	-0.326325	1.911299
H	0.395964	-2.635305	-2.121884
H	-1.988660	-2.099984	-2.411824
H	-3.693352	1.471539	-0.469956
H	-5.074119	1.039213	-1.523272
H	-3.414648	1.030341	-2.171589
H	3.661235	-3.408682	0.399083

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	1.737089
S2	C25	1.809251
S2	C29	1.780579
S2	O8	1.455624
S2	O9	1.453967
O3	C13	1.410452
O3	C10	1.415515
O4	C14	1.405542
O4	C23	1.405850
O5	C19	1.211777
O6	C20	1.295302
O6	H52	1.012198
O7	C21	1.232942
C10	C14	1.514821
C10	H30	1.094935
C10	C11	1.543547
C11	H32	1.093779
C11	H31	1.089287
C11	C12	1.528077
C12	H33	1.089916
C12	C13	1.520570
C12	H34	1.091533
C13	H36	1.098608
C13	H35	1.091101
C14	H37	1.097350
C14	H38	1.100463
C15	C19	1.468684
C15	C20	1.387875
C15	C21	1.451072
C16	H40	1.090288
C16	H39	1.092823
C16	C17	1.519917
C16	C18	1.518527
C17	C19	1.513356
C17	H42	1.096766
C17	H41	1.089924
C18	C20	1.492498
C18	H43	1.096540
C18	H44	1.091225
C21	C24	1.493961
C22	C25	1.404149
C22	C26	1.392622
C22	C23	1.516706
C23	H45	1.093599
C23	H46	1.086050
C24	C27	1.379901
C24	C26	1.389024
C25	C28	1.384698
C27	H47	1.081737
C27	C28	1.382846
C28	H48	1.080202
C29	H50	1.089766
C29	H51	1.087039
C29	H49	1.084852

Total SCF energy

	Value	Units
Total Energy	-2161.07290094	Eh
Nuclear Repulsion	3435.60461183	Eh
Electronic Energy	-5596.67751276	Eh
One Electron Energy	-9800.98389532	Eh
Two Electron Energy	4204.30638256	Eh
Potential Energy	-4315.20052494	Eh
Kinetic Energy	2154.12762400	Eh
Virial Ratio	2.00322417
Dispersion correction	-0.033136398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.20197	-8.50149	3.70048
y	31.16102	-29.42496	1.73606
z	-6.92097	6.90228	-0.01869
μ [Debye]			10.38965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07290094	Eh
Final Single Point Energy	-2161.10603734
Nuclear Repulsion	3435.60461183	Eh
Dispersion correction	-0.033136398	Eh

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