tefuryltrione_CONF73_octanol

Title:	tefuryltrione_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376443
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_CONF73_octanol
Cl	0.985072	-0.388999	-2.142908
S	-3.999445	-0.814199	0.284978
O	-1.605073	2.815397	0.908270
O	-2.497636	1.526014	-1.592459
O	1.707060	0.568007	1.284876
O	4.565732	-2.766851	-0.336689
O	2.118232	-3.239617	-0.132331
O	-4.574851	-0.851324	-1.056339
O	-4.470290	-1.806996	1.250461
C	-0.749953	2.561489	-0.189654
C	0.300968	3.667088	-0.123431
C	0.412593	3.953499	1.382153
C	-0.770569	3.183616	1.991057
C	-1.538508	2.560579	-1.480363
C	3.016050	-1.122153	0.325672
C	5.052545	0.818813	-0.091059
C	3.979862	1.149858	0.929146
C	5.474990	-0.632373	0.050384
C	2.795150	0.221493	0.857078
C	4.302271	-1.545866	0.013746
C	1.926217	-2.048453	0.123617
C	-1.436140	-0.557211	-0.899922
C	-2.012498	0.279440	-2.025960
C	0.494152	-1.610496	0.174639
C	-2.209419	-1.009750	0.180756
C	-0.080880	-0.889257	-0.864929
C	-0.303976	-2.036636	1.219054
C	-1.652176	-1.732920	1.224994
C	-4.290629	0.780942	0.999729
H	-0.250099	1.596682	-0.049317
H	1.243150	3.351531	-0.570600
H	-0.040163	4.552506	-0.665934
H	0.346190	5.021359	1.587671
H	1.357726	3.602723	1.795754
H	-0.418025	2.292722	2.524418
H	-1.359883	3.777828	2.690957
H	-2.090581	3.501018	-1.562732
H	-0.833910	2.525309	-2.320840
H	4.675557	0.995559	-1.101138
H	5.916335	1.469081	0.044282
H	3.621805	2.175065	0.822693
H	4.391397	1.067307	1.942205
H	5.987905	-0.788723	1.007152
H	6.177971	-0.930797	-0.729456
H	-2.844662	-0.252269	-2.481131
H	-1.268898	0.411071	-2.813661
H	0.122535	-2.606244	2.034133
H	-2.260583	-2.080878	2.047277
H	-3.770794	0.855175	1.952388
H	-5.367108	0.847672	1.163665
H	-3.969922	1.561790	0.320117
H	3.713472	-3.290832	-0.304705

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	1.737741
S2	C25	1.803689
S2	C29	1.772042
S2	O9	1.462702
S2	O8	1.460001
O3	C13	1.415772
O3	C10	1.414615
O4	C14	1.415209
O4	C23	1.406140
O5	C19	1.219435
O6	C20	1.297313
O6	H52	1.000963
O7	C21	1.233390
C10	H30	1.095628
C10	C14	1.512531
C10	C11	1.526817
C11	H32	1.092998
C11	H31	1.089607
C11	C12	1.536644
C12	H34	1.089672
C12	H33	1.089482
C12	C13	1.537321
C13	H36	1.090981
C13	H35	1.096564
C14	H38	1.097317
C14	H37	1.093615
C15	C19	1.461702
C15	C21	1.444505
C15	C20	1.389674
C16	C17	1.516924
C16	H39	1.092529
C16	H40	1.089632
C16	C18	1.518027
C17	C19	1.506850
C17	H42	1.096569
C17	H41	1.091140
C18	H43	1.096783
C18	C20	1.486971
C18	H44	1.091508
C21	C24	1.498406
C22	C25	1.403787
C22	C26	1.395782
C22	C23	1.516620
C23	H45	1.087379
C23	H46	1.091211
C24	C26	1.389802
C24	C27	1.381813
C25	C28	1.387057
C27	C28	1.381999
C27	H47	1.081998
C28	H48	1.080455
C29	H50	1.090933
C29	H51	1.083720
C29	H49	1.087795

Solvation input


CPCM Dielectric	-0.04561795Eh
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	-2161.10371580	Eh
Nuclear Repulsion	3489.65478158	Eh
Electronic Energy	-5650.75849738	Eh
One Electron Energy	-9910.06298465	Eh
Two Electron Energy	4259.30448727	Eh
Potential Energy	-4315.16073264	Eh
Kinetic Energy	2154.05701684	Eh
Virial Ratio	2.00327136
Dispersion correction	-0.035603536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15724	-6.02537	5.13187
y	28.22516	-25.94278	2.28238
z	10.14836	-9.48633	0.66203
μ [Debye]			14.37489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1037158	Eh
Final Single Point Energy	-2161.13931934
CPCM Dielectric	-0.04561795	Eh
Nuclear Repulsion	3489.65478158	Eh
Dispersion correction	-0.035603536	Eh

Report data

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