tefuryltrione_CONF682_octanol

Title:	tefuryltrione_CONF682_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376451
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_CONF682_octanol
Cl	1.168001	0.961606	0.588923
S	-3.912363	-1.188921	0.323966
O	-0.511403	3.227338	-2.304569
O	-1.521016	2.274357	0.171055
O	1.525591	-2.028820	2.130736
O	4.755873	-1.674255	-1.234979
O	2.342169	-1.745564	-1.870964
O	-4.470602	0.110681	-0.038070
O	-4.461715	-2.367164	-0.339837
C	-1.845031	3.467677	-1.865424
C	-1.844525	4.847379	-1.188085
C	-0.519389	5.458517	-1.634252
C	0.349924	4.222894	-1.783257
C	-2.328063	2.337385	-0.983577
C	3.031401	-1.661780	0.368773
C	4.959606	-0.830285	2.272806
C	3.753549	-1.578532	2.807474
C	5.462998	-1.496567	1.004426
C	2.661448	-1.759406	1.782177
C	4.370295	-1.618448	0.002753
C	2.038821	-1.635878	-0.679442
C	-1.303891	-0.126951	0.409021
C	-1.771403	1.183745	1.014725
C	0.582795	-1.464550	-0.379717
C	-2.135676	-1.197301	0.055244
C	0.059255	-0.299913	0.168855
C	-0.280678	-2.480894	-0.749984
C	-1.636595	-2.357490	-0.519002
C	-4.069027	-1.430941	2.076642
H	-2.495790	3.475283	-2.747599
H	-2.709185	5.438917	-1.487773
H	-1.875478	4.754935	-0.101182
H	-0.114073	6.174478	-0.918639
H	-0.627614	5.967401	-2.595032
H	1.185039	4.358548	-2.473368
H	0.765097	3.919143	-0.813920
H	-3.379177	2.516781	-0.726871
H	-2.288430	1.397846	-1.549034
H	4.692531	0.207692	2.059006
H	5.752493	-0.807842	3.020031
H	3.322133	-1.080377	3.677763
H	4.053116	-2.579615	3.140117
H	5.836361	-2.503949	1.223827
H	6.292794	-0.947267	0.556554
H	-1.209058	1.360792	1.933843
H	-2.822081	1.147436	1.302019
H	0.106255	-3.385994	-1.199067
H	-2.293581	-3.170272	-0.793021
H	-3.604593	-2.376598	2.350465
H	-5.134926	-1.463128	2.307603
H	-3.600316	-0.613703	2.621652
H	3.939566	-1.762453	-1.808931

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	1.731244
S2	O8	1.460023
S2	O9	1.459684
S2	C25	1.796914
S2	C29	1.776229
O3	C10	1.424491
O3	C13	1.415903
O4	C14	1.410132
O4	C23	1.401395
O5	C19	1.218297
O6	H52	1.001777
O6	C20	1.297600
O7	C21	1.234413
C10	H30	1.096256
C10	C11	1.536999
C10	C14	1.512790
C11	H31	1.089664
C11	H32	1.091266
C11	C12	1.525955
C12	H34	1.092600
C12	C13	1.518115
C12	H33	1.090405
C13	H35	1.091821
C13	H36	1.097382
C14	H37	1.096778
C14	H38	1.097290
C15	C19	1.464277
C15	C21	1.443828
C15	C20	1.388699
C16	C18	1.518592
C16	H39	1.092902
C16	H40	1.089733
C16	C17	1.516680
C17	H42	1.096612
C17	C19	1.508852
C17	H41	1.091641
C18	H44	1.091275
C18	H43	1.096520
C18	C20	1.487348
C21	C24	1.496396
C22	C23	1.517685
C22	C25	1.400955
C22	C26	1.394906
C23	H45	1.091950
C23	H46	1.089853
C24	C27	1.384066
C24	C26	1.389750
C25	C28	1.387400
C27	H47	1.081942
C27	C28	1.380975
C28	H48	1.080431
C29	H51	1.088395
C29	H50	1.091109
C29	H49	1.088552

Solvation input


CPCM Dielectric	-0.05025415Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10562521	Eh
Nuclear Repulsion	3378.90272525	Eh
Electronic Energy	-5540.00835046	Eh
One Electron Energy	-9689.45679547	Eh
Two Electron Energy	4149.44844501	Eh
Potential Energy	-4315.16561644	Eh
Kinetic Energy	2154.05999123	Eh
Virial Ratio	2.00327086
Dispersion correction	-0.031030002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21074	0.52002	2.73076
y	17.50688	-17.52500	-0.01813
z	5.29652	-2.61266	2.68386
μ [Debye]			9.73228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10562521	Eh
Final Single Point Energy	-2161.13665521
CPCM Dielectric	-0.05025415	Eh
Nuclear Repulsion	3378.90272525	Eh
Dispersion correction	-0.031030002	Eh

Report data

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