tefuryltrione_CONF132_gas

Title:	tefuryltrione_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376624
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_CONF132_gas
Cl	1.583911	0.556163	1.189109
S	-3.634650	-0.593661	-0.209772
O	-1.958594	4.266271	1.505816
O	-0.898724	2.110494	-0.271976
O	1.820652	-0.987185	-1.839357
O	4.674968	-3.143942	1.202347
O	2.266674	-3.039045	1.703139
O	-4.310683	-1.824932	-0.586387
O	-4.185406	0.221841	0.862375
C	-1.381842	4.470189	0.229675
C	-2.547894	4.522046	-0.778683
C	-3.760772	4.094884	0.047417
C	-3.342903	4.523260	1.444863
C	-0.356841	3.383510	-0.040109
C	3.162554	-2.019299	-0.207497
C	5.277727	-1.845237	-2.138885
C	4.162395	-0.814693	-2.203974
C	5.638333	-2.142663	-0.693489
C	2.931070	-1.259040	-1.445702
C	4.434074	-2.452216	0.131813
C	2.083381	-2.341101	0.703532
C	-0.979635	-0.078988	0.583532
C	-1.287012	1.371132	0.866712
C	0.689258	-1.854026	0.473632
C	-1.921284	-1.015897	0.142929
C	0.329042	-0.536180	0.710063
C	-0.284679	-2.762712	0.104444
C	-1.586294	-2.341305	-0.086143
C	-3.485408	0.411554	-1.680356
H	-0.835999	5.425838	0.219143
H	-2.679113	5.539490	-1.150279
H	-2.379559	3.883287	-1.645376
H	-3.910783	3.014413	0.013986
H	-4.687188	4.567108	-0.279284
H	-3.554133	5.590469	1.603097
H	-3.835041	3.962020	2.239969
H	0.198885	3.647882	-0.944153
H	0.366546	3.355708	0.785661
H	4.960476	-2.765953	-2.634757
H	6.158476	-1.490566	-2.674815
H	3.874400	-0.591111	-3.230806
H	4.501574	0.127121	-1.756155
H	6.129859	-1.274177	-0.239106
H	6.345178	-2.970057	-0.611445
H	-0.733869	1.688687	1.755769
H	-2.340082	1.511065	1.099454
H	-0.023174	-3.799320	-0.059246
H	-2.340810	-3.043425	-0.409436
H	-2.848421	1.272507	-1.492998
H	-4.492019	0.733800	-1.945202
H	-3.066251	-0.193784	-2.480640
H	3.789782	-3.277077	1.669299

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	1.731299
S2	O9	1.455292
S2	C25	1.799529
S2	C29	1.787554
S2	O8	1.454265
O3	C13	1.409280
O3	C10	1.415189
O4	C23	1.412103
O4	C14	1.402843
O5	C19	1.209090
O6	C20	1.297134
O6	H52	1.009615
O7	C21	1.232857
C10	H30	1.100600
C10	C11	1.542450
C10	C14	1.517986
C11	H31	1.091098
C11	H32	1.089728
C11	C12	1.528392
C12	H34	1.089943
C12	H33	1.091347
C12	C13	1.520189
C13	H35	1.099359
C13	H36	1.090589
C14	H37	1.093627
C14	H38	1.098161
C15	C20	1.385392
C15	C21	1.448497
C15	C19	1.471302
C16	C17	1.519942
C16	H40	1.090290
C16	H39	1.092820
C16	C18	1.519101
C17	H42	1.096630
C17	H41	1.089639
C17	C19	1.512806
C18	C20	1.492376
C18	H44	1.091303
C18	H43	1.096508
C21	C24	1.494548
C22	C23	1.509145
C22	C25	1.399511
C22	C26	1.392002
C23	H45	1.094180
C23	H46	1.087523
C24	C27	1.382231
C24	C26	1.386497
C25	C28	1.386145
C27	H47	1.081543
C27	C28	1.381343
C28	H48	1.080178
C29	H51	1.087465
C29	H50	1.089611
C29	H49	1.087242

Total SCF energy

	Value	Units
Total Energy	-2161.07045620	Eh
Nuclear Repulsion	3371.32127762	Eh
Electronic Energy	-5532.39173382	Eh
One Electron Energy	-9672.68995279	Eh
Two Electron Energy	4140.29821897	Eh
Potential Energy	-4315.21321689	Eh
Kinetic Energy	2154.14276069	Eh
Virial Ratio	2.00321599
Dispersion correction	-0.032269774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.92082	5.34374	2.42292
y	22.46082	-21.66155	0.79927
z	-13.80629	12.26080	-1.54549
μ [Debye]			7.58202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.0704562	Eh
Final Single Point Energy	-2161.10272597
Nuclear Repulsion	3371.32127762	Eh
Dispersion correction	-0.032269774	Eh

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