tefuryltrione_CONF249_gas

Title:	tefuryltrione_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376608
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_CONF249_gas
Cl	0.713956	-0.243264	1.997092
S	-3.974516	-1.065374	-0.782887
O	-1.755463	4.039070	-0.414304
O	-1.660799	1.579383	0.882608
O	1.590575	0.456838	-1.097981
O	4.560941	-2.759716	0.593806
O	2.187351	-3.361776	0.340135
O	-4.377981	-2.020333	-1.801764
O	-4.717102	-0.995872	0.465797
C	-1.259894	3.903845	0.902738
C	0.268619	3.735785	0.792101
C	0.559915	4.076056	-0.667403
C	-0.747147	3.686553	-1.338742
C	-1.939968	2.743844	1.607437
C	2.953710	-1.197067	-0.126707
C	5.135948	0.570115	-0.760669
C	3.770499	1.176648	-0.479143
C	5.395218	-0.607658	0.162116
C	2.661250	0.158906	-0.619264
C	4.249080	-1.563392	0.200088
C	1.915336	-2.195725	0.046087
C	-1.552117	-0.703114	0.593248
C	-2.145686	0.388607	1.444517
C	0.466869	-1.869438	-0.116134
C	-2.233612	-1.360144	-0.434401
C	-0.196528	-0.989451	0.726543
C	-0.255206	-2.535273	-1.091624
C	-1.602641	-2.278329	-1.258732
C	-3.946963	0.556208	-1.535891
H	-1.512607	4.816770	1.455867
H	0.796130	4.384107	1.491675
H	0.565362	2.708018	1.002995
H	1.408951	3.523132	-1.067457
H	0.755594	5.142842	-0.792440
H	-0.931615	4.224781	-2.270077
H	-0.756312	2.612151	-1.553901
H	-1.562851	2.673397	2.639719
H	-3.023286	2.921969	1.669461
H	5.184713	0.239264	-1.801162
H	5.919511	1.317786	-0.635093
H	3.558678	2.017587	-1.139132
H	3.736559	1.558358	0.548247
H	5.555050	-0.256238	1.188575
H	6.299745	-1.150848	-0.116584
H	-1.817264	0.269507	2.484872
H	-3.235827	0.356614	1.458680
H	0.241697	-3.248486	-1.735123
H	-2.160573	-2.788550	-2.030601
H	-3.399796	0.498338	-2.473941
H	-3.477801	1.287362	-0.881022
H	-4.982818	0.832471	-1.729345
H	3.711021	-3.301911	0.583293

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	1.732071
S2	C29	1.788100
S2	C25	1.799744
S2	O8	1.453562
S2	O9	1.454468
O3	C13	1.412641
O3	C10	1.413674
O4	C14	1.399743
O4	C23	1.403141
O5	C19	1.210074
O6	C20	1.297483
O6	H52	1.008191
O7	C21	1.232936
C10	H30	1.096926
C10	C14	1.518125
C10	C11	1.541699
C11	H31	1.089951
C11	H32	1.090338
C11	C12	1.526692
C12	H34	1.091768
C12	H33	1.089326
C12	C13	1.520138
C13	H35	1.091377
C13	H36	1.095772
C14	H37	1.101266
C14	H38	1.099615
C15	C20	1.385270
C15	C19	1.472008
C15	C21	1.450998
C16	H39	1.092916
C16	H40	1.090299
C16	C17	1.520391
C16	C18	1.518520
C17	H42	1.096533
C17	H41	1.089785
C17	C19	1.511908
C18	C20	1.492817
C18	H44	1.091283
C18	H43	1.096659
C21	C24	1.493598
C22	C25	1.397207
C22	C26	1.391897
C22	C23	1.506266
C23	H45	1.097444
C23	H46	1.090702
C24	C26	1.387291
C24	C27	1.384308
C25	C28	1.385897
C27	H47	1.081516
C27	C28	1.381856
C28	H48	1.080461
C29	H50	1.087912
C29	H51	1.089377
C29	H49	1.087510

Total SCF energy

	Value	Units
Total Energy	-2161.07099775	Eh
Nuclear Repulsion	3446.82417495	Eh
Electronic Energy	-5607.89517270	Eh
One Electron Energy	-9823.32647307	Eh
Two Electron Energy	4215.43130037	Eh
Potential Energy	-4315.21950902	Eh
Kinetic Energy	2154.14851127	Eh
Virial Ratio	2.00321356
Dispersion correction	-0.033425087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.20409	-7.19622	3.00787
y	28.71081	-27.30683	1.40398
z	-6.23831	6.29152	0.05321
μ [Debye]			8.43833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07099775	Eh
Final Single Point Energy	-2161.10442283
Nuclear Repulsion	3446.82417495	Eh
Dispersion correction	-0.033425087	Eh

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