tefuryltrione_CONF387_octanol

Title:	tefuryltrione_CONF387_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376509
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_CONF387_octanol
Cl	0.867964	0.331030	1.472958
S	-3.969877	-1.390723	-0.546053
O	-1.613646	5.090338	1.193676
O	-1.578560	1.687287	-0.129381
O	1.572208	-0.524403	-1.733108
O	4.577634	-2.739113	1.105253
O	2.147100	-3.186716	1.350138
O	-4.423972	-2.651000	-1.127519
O	-4.671169	-0.904346	0.639622
C	-1.069850	3.784445	1.027843
C	0.338475	3.981067	0.472357
C	0.211868	5.303433	-0.276310
C	-0.757826	6.065694	0.610983
C	-1.988884	3.021835	0.076900
C	2.965324	-1.606374	-0.180621
C	5.131244	-0.525717	-1.733550
C	3.821415	0.243398	-1.680291
C	5.442508	-1.138728	-0.380453
C	2.679957	-0.633277	-1.240725
C	4.278157	-1.862542	0.197180
C	1.912829	-2.309950	0.512273
C	-1.481718	-0.567544	0.467950
C	-2.023663	0.782945	0.857022
C	0.470031	-2.014865	0.252019
C	-2.221254	-1.565437	-0.180150
C	-0.129882	-0.833525	0.668054
C	-0.304751	-2.990425	-0.348121
C	-1.649660	-2.764834	-0.573695
C	-4.016050	-0.156183	-1.821461
H	-1.049506	3.288866	2.004782
H	1.059296	4.070729	1.287852
H	0.660592	3.153265	-0.158945
H	-0.206557	5.149307	-1.273397
H	1.161960	5.824032	-0.394430
H	-0.220874	6.610261	1.397020
H	-1.363002	6.790891	0.061397
H	-3.021278	3.062874	0.448352
H	-1.979890	3.502519	-0.905817
H	5.068819	-1.311421	-2.490285
H	5.944647	0.135707	-2.031338
H	3.577208	0.689662	-2.644303
H	3.901944	1.061883	-0.954558
H	5.712824	-0.354435	0.337256
H	6.295670	-1.817657	-0.430678
H	-1.659979	1.043859	1.856937
H	-3.112648	0.784055	0.926318
H	0.142789	-3.923939	-0.662947
H	-2.238436	-3.527205	-1.063046
H	-3.597195	0.784330	-1.470405
H	-5.061056	-0.013382	-2.098836
H	-3.451929	-0.514398	-2.681910
H	3.721563	-3.145911	1.436013

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	1.731980
S2	O9	1.460890
S2	C25	1.795019
S2	C29	1.775637
S2	O8	1.460343
O3	C13	1.422420
O3	C10	1.424279
O4	C14	1.411360
O4	C23	1.410299
O5	C19	1.217129
O6	C20	1.297174
O6	H52	1.003865
O7	C21	1.235160
C10	H30	1.095638
C10	C14	1.526594
C10	C11	1.526632
C11	C12	1.524855
C11	H32	1.089751
C11	H31	1.092087
C12	H34	1.089794
C12	C13	1.519420
C12	H33	1.092253
C13	H35	1.096688
C13	H36	1.092792
C14	H37	1.097952
C14	H38	1.094016
C15	C20	1.389923
C15	C19	1.467028
C15	C21	1.443214
C16	C17	1.519877
C16	H40	1.089855
C16	H39	1.092646
C16	C18	1.517741
C17	H42	1.096855
C17	H41	1.090004
C17	C19	1.504893
C18	C20	1.487710
C18	H44	1.091491
C18	H43	1.096947
C21	C24	1.495484
C22	C26	1.392210
C22	C23	1.506287
C22	C25	1.400977
C23	H46	1.091188
C23	H45	1.095524
C24	C26	1.388721
C24	C27	1.382813
C25	C28	1.385695
C27	C28	1.382228
C27	H47	1.082061
C28	H48	1.080431
C29	H49	1.087770
C29	H51	1.089460
C29	H50	1.090581

Solvation input


CPCM Dielectric	-0.04948712Eh
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	-2161.10590287	Eh
Nuclear Repulsion	3350.87838582	Eh
Electronic Energy	-5511.98428870	Eh
One Electron Energy	-9632.05146449	Eh
Two Electron Energy	4120.06717579	Eh
Potential Energy	-4315.16073294	Eh
Kinetic Energy	2154.05483006	Eh
Virial Ratio	2.00327340
Dispersion correction	-0.030674748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02385	-4.85104	4.17281
y	29.05945	-27.34435	1.71510
z	-11.16205	9.69156	-1.47049
μ [Debye]			12.06117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10590287	Eh
Final Single Point Energy	-2161.13657762
CPCM Dielectric	-0.04948712	Eh
Nuclear Repulsion	3350.87838582	Eh
Dispersion correction	-0.030674748	Eh

Report data

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