tefuryltrione_CONF536_water

Title:	tefuryltrione_CONF536_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376364
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_CONF536_water
Cl	0.995950	0.159968	-1.596041
S	-3.942038	-1.309714	0.366529
O	-2.183386	5.258446	-0.191239
O	-1.563479	1.711568	-0.349875
O	1.737714	-0.263462	1.619398
O	4.597972	-3.054024	-0.848688
O	2.145841	-3.375282	-1.036829
O	-4.560972	-1.112236	-0.943963
O	-4.408992	-2.443756	1.162722
C	-1.613211	4.015989	0.213060
C	-0.111053	4.263010	0.359042
C	0.122033	5.448757	-0.570371
C	-1.162629	6.231856	-0.383890
C	-1.956364	2.975894	-0.841237
C	3.064672	-1.667471	0.282395
C	5.301755	-0.592021	1.729881
C	4.054269	0.262682	1.589811
C	5.569058	-1.349339	0.443058
C	2.848233	-0.547290	1.200029
C	4.359772	-2.056284	-0.053253
C	1.968015	-2.386941	-0.313803
C	-1.398798	-0.607780	-0.596631
C	-1.928046	0.659456	-1.212155
C	0.537047	-2.005889	-0.095749
C	-2.170555	-1.499288	0.158908
C	-0.038776	-0.891364	-0.692472
C	-0.265609	-2.873279	0.622895
C	-1.616951	-2.616926	0.762223
C	-4.146125	0.151829	1.348228
H	-2.062640	3.709750	1.164479
H	0.129680	4.535004	1.388439
H	0.484721	3.386776	0.102096
H	0.230231	5.120124	-1.605974
H	1.004798	6.031322	-0.309994
H	-1.094710	6.887523	0.492100
H	-1.423762	6.850623	-1.244480
H	-3.036108	2.991236	-1.041111
H	-1.444182	3.201365	-1.787830
H	6.160048	0.033822	1.970255
H	5.179959	-1.297088	2.554833
H	4.205250	1.008729	0.800301
H	3.834647	0.807196	2.508004
H	6.382410	-2.067597	0.554973
H	5.873263	-0.653714	-0.348322
H	-3.009566	0.627320	-1.355658
H	-1.499033	0.795260	-2.211648
H	0.162622	-3.751498	1.086737
H	-2.222926	-3.299199	1.339338
H	-3.655351	0.005793	2.308378
H	-5.217976	0.286218	1.496788
H	-3.734712	1.024030	0.847371
H	3.716112	-3.441664	-1.129815

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	1.729854
S2	C25	1.793655
S2	O8	1.462691
S2	C29	1.772426
S2	O9	1.462197
O3	C10	1.425572
O3	C13	1.423582
O4	C14	1.412202
O4	C23	1.408324
O5	C19	1.220525
O6	C20	1.298053
O6	H52	1.003481
O7	C21	1.237419
C10	C11	1.529316
C10	H30	1.095886
C10	C14	1.520228
C11	H32	1.090300
C11	C12	1.524511
C11	H31	1.091600
C12	H33	1.091870
C12	H34	1.089244
C12	C13	1.516039
C13	H36	1.091640
C13	H35	1.096299
C14	H38	1.099639
C14	H37	1.098195
C15	C20	1.393241
C15	C21	1.440745
C15	C19	1.464139
C16	C17	1.518670
C16	H39	1.089094
C16	H40	1.092016
C16	C18	1.516870
C17	C19	1.504163
C17	H42	1.089866
C17	H41	1.096680
C18	C20	1.486092
C18	H43	1.090853
C18	H44	1.096685
C21	C24	1.496802
C22	C26	1.392575
C22	C25	1.400441
C22	C23	1.504945
C23	H46	1.096121
C23	H45	1.091472
C24	C26	1.389178
C24	C27	1.383138
C25	C28	1.385489
C27	C28	1.382481
C27	H47	1.081573
C28	H48	1.079705
C29	H49	1.088151
C29	H50	1.090410
C29	H51	1.086671

Solvation input


CPCM Dielectric	-0.06151283Eh
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	-2161.10497727	Eh
Nuclear Repulsion	3321.35257791	Eh
Electronic Energy	-5482.45755517	Eh
One Electron Energy	-9573.31979558	Eh
Two Electron Energy	4090.86224040	Eh
Potential Energy	-4315.15335084	Eh
Kinetic Energy	2154.04837357	Eh
Virial Ratio	2.00327597
Dispersion correction	-0.029616035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70447	-3.17114	4.53333
y	30.38652	-28.54659	1.83993
z	9.19532	-8.28019	0.91513
μ [Debye]			12.65140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10497727	Eh
Final Single Point Energy	-2161.1345933
CPCM Dielectric	-0.06151283	Eh
Nuclear Repulsion	3321.35257791	Eh
Dispersion correction	-0.029616035	Eh

Report data

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