tefuryltrione_CONF529_water

Title:	tefuryltrione_CONF529_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376367
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_CONF529_water
Cl	1.206033	0.840718	-0.291381
S	-3.845509	-1.361616	-0.376127
O	-2.475850	5.479730	0.304136
O	-1.780848	1.947298	0.096800
O	1.725095	-2.132765	-1.821154
O	4.670377	-1.879513	1.825427
O	2.227148	-1.737700	2.238640
O	-4.031465	-1.041571	-1.791362
O	-4.399540	-2.625798	0.107086
C	-2.052859	4.205968	0.784301
C	-0.680704	4.427073	1.420012
C	-0.160506	5.641980	0.660994
C	-1.435974	6.439888	0.465201
C	-2.024382	3.247720	-0.395703
C	3.102119	-1.883099	0.066563
C	5.284775	-1.453263	-1.718468
C	4.051295	-2.134874	-2.278248
C	5.593802	-1.993760	-0.334844
C	2.854698	-2.038142	-1.367198
C	4.406522	-1.911997	0.555008
C	2.027239	-1.741910	1.017805
C	-1.247216	-0.302276	-0.320832
C	-1.709618	0.992044	-0.934504
C	0.598192	-1.608514	0.594800
C	-2.090778	-1.373475	-0.002956
C	0.095499	-0.449448	0.017726
C	-0.271867	-2.638815	0.902996
C	-1.616518	-2.526519	0.601707
C	-4.529950	-0.068950	0.628604
H	-2.781097	3.841502	1.517278
H	-0.788202	4.659012	2.481472
H	-0.032201	3.554885	1.337498
H	0.269281	5.349196	-0.299181
H	0.596897	6.199996	1.210178
H	-1.637199	7.068454	1.340462
H	-1.412791	7.088018	-0.412908
H	-2.983601	3.284311	-0.929324
H	-1.241223	3.542537	-1.108739
H	6.137007	-1.617118	-2.376645
H	5.124966	-0.374202	-1.663598
H	4.253343	-3.202280	-2.426178
H	3.774668	-1.731420	-3.253015
H	6.423785	-1.463815	0.134615
H	5.888988	-3.048009	-0.395325
H	-2.670973	0.886969	-1.441446
H	-0.997921	1.299596	-1.709936
H	0.099013	-3.540547	1.371293
H	-2.281007	-3.340478	0.850195
H	-5.608387	-0.083440	0.468378
H	-4.133410	0.903093	0.349680
H	-4.309653	-0.279000	1.673111
H	3.798129	-1.848552	2.320379

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	1.730133
S2	O9	1.462396
S2	C25	1.794012
S2	O8	1.462839
S2	C29	1.774522
O3	C13	1.424495
O3	C10	1.425465
O4	C14	1.411724
O4	C23	1.407541
O5	C19	1.221078
O6	H52	1.003371
O6	C20	1.297936
O7	C21	1.237101
C10	H30	1.095637
C10	C11	1.528341
C10	C14	1.520349
C11	H31	1.091810
C11	C12	1.524045
C11	H32	1.089989
C12	H34	1.089332
C12	H33	1.091959
C12	C13	1.517172
C13	H35	1.096206
C13	H36	1.091643
C14	H37	1.098267
C14	H38	1.099398
C15	C21	1.442277
C15	C20	1.393155
C15	C19	1.463190
C16	H40	1.092210
C16	H39	1.089195
C16	C18	1.517251
C16	C17	1.516384
C17	H41	1.096386
C17	C19	1.507055
C17	H42	1.090627
C18	H44	1.096464
C18	C20	1.485986
C18	H43	1.090919
C21	C24	1.496296
C22	C25	1.400039
C22	C23	1.505215
C22	C26	1.392539
C23	H46	1.096538
C23	H45	1.091895
C24	C27	1.383296
C24	C26	1.388938
C25	C28	1.385659
C27	H47	1.081654
C27	C28	1.382560
C28	H48	1.079732
C29	H50	1.086237
C29	H49	1.090371
C29	H51	1.087955

Solvation input


CPCM Dielectric	-0.06114440Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10510402	Eh
Nuclear Repulsion	3299.41147006	Eh
Electronic Energy	-5460.51657407	Eh
One Electron Energy	-9529.34660299	Eh
Two Electron Energy	4068.83002892	Eh
Potential Energy	-4315.14609303	Eh
Kinetic Energy	2154.04098902	Eh
Virial Ratio	2.00327947
Dispersion correction	-0.029454672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38850	-0.31599	4.07252
y	23.63363	-22.48800	1.14563
z	-0.31890	1.19683	0.87793
μ [Debye]			10.98239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10510402	Eh
Final Single Point Energy	-2161.13455869
CPCM Dielectric	-0.0611444	Eh
Nuclear Repulsion	3299.41147006	Eh
Dispersion correction	-0.029454672	Eh

Report data

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