tefuryltrione_CONF157_octanol

Title:	tefuryltrione_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376553
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_CONF157_octanol
Cl	1.197410	-0.500520	1.934165
S	-3.844934	-0.663478	-0.373195
O	-0.852156	4.631031	1.031922
O	-1.621287	1.863514	0.898877
O	1.875558	0.022729	-1.424971
O	4.489530	-3.449096	0.311814
O	2.009484	-3.745327	0.152523
O	-4.470229	-1.709268	-1.177986
O	-4.396158	-0.423118	0.956865
C	-0.430153	3.747502	-0.001347
C	-1.412454	3.945194	-1.166644
C	-2.602375	4.643111	-0.515637
C	-1.918114	5.444544	0.576250
C	-0.340597	2.338083	0.541361
C	3.054711	-1.712961	-0.375530
C	5.198760	0.093684	0.036830
C	4.162024	0.489878	-0.996784
C	5.537546	-1.380353	-0.103647
C	2.926777	-0.373073	-0.951056
C	4.308562	-2.217556	-0.058200
C	1.902309	-2.549063	-0.128872
C	-1.231341	-0.520760	0.709410
C	-1.626778	0.641513	1.599843
C	0.514129	-1.991974	-0.172488
C	-2.095364	-1.079074	-0.246912
C	0.065239	-1.033302	0.731672
C	-0.370823	-2.508770	-1.099076
C	-1.677078	-2.058260	-1.133597
C	-3.882878	0.843996	-1.309857
H	0.587611	4.011853	-0.315442
H	-0.964738	4.593606	-1.922037
H	-1.674867	3.009652	-1.661222
H	-3.298709	3.921187	-0.085011
H	-3.159452	5.275060	-1.207242
H	-1.538861	6.395195	0.178209
H	-2.568272	5.674579	1.422969
H	0.123527	1.707791	-0.227025
H	0.327537	2.332163	1.412615
H	6.100404	0.694167	-0.081276
H	4.816423	0.286298	1.042357
H	4.583836	0.394955	-2.004319
H	3.855797	1.531577	-0.886199
H	6.219361	-1.717210	0.679697
H	6.042553	-1.568907	-1.058711
H	-0.968968	0.689591	2.470481
H	-2.633621	0.505457	1.981031
H	-0.043173	-3.262437	-1.802965
H	-2.358507	-2.481011	-1.857607
H	-4.930856	1.107807	-1.458620
H	-3.403024	0.679766	-2.272997
H	-3.374344	1.630335	-0.759644
H	3.601779	-3.911102	0.295758

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	1.735413
S2	O9	1.459685
S2	C25	1.802682
S2	C29	1.775177
S2	O8	1.460260
O3	C10	1.423501
O3	C13	1.416230
O4	C23	1.408783
O4	C14	1.411807
O5	C19	1.219146
O6	C20	1.298596
O6	H52	1.000904
O7	C21	1.233579
C10	C11	1.536852
C10	C14	1.512949
C10	H30	1.097443
C11	H32	1.090278
C11	H31	1.091561
C11	C12	1.525389
C12	H34	1.089960
C12	H33	1.091556
C12	C13	1.517473
C13	H36	1.092041
C13	H35	1.098183
C14	H37	1.096857
C14	H38	1.097962
C15	C20	1.388329
C15	C21	1.444970
C15	C19	1.463864
C16	H40	1.092871
C16	H39	1.089720
C16	C17	1.516624
C16	C18	1.518978
C17	H42	1.091394
C17	H41	1.096386
C17	C19	1.507518
C18	C20	1.487742
C18	H44	1.096691
C18	H43	1.091775
C21	C24	1.496427
C22	C23	1.516615
C22	C25	1.404565
C22	C26	1.394387
C23	H45	1.092262
C23	H46	1.085149
C24	C27	1.381587
C24	C26	1.392142
C25	C28	1.385633
C27	H47	1.082048
C27	C28	1.382191
C28	H48	1.080395
C29	H51	1.086126
C29	H50	1.088517
C29	H49	1.090864

Solvation input


CPCM Dielectric	-0.04703220Eh
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	-2161.10466493	Eh
Nuclear Repulsion	3399.86279768	Eh
Electronic Energy	-5560.96746261	Eh
One Electron Energy	-9729.88120443	Eh
Two Electron Energy	4168.91374182	Eh
Potential Energy	-4315.15752043	Eh
Kinetic Energy	2154.05285550	Eh
Virial Ratio	2.00327374
Dispersion correction	-0.032766260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.55301	0.36110	3.91411
y	29.97366	-28.60746	1.36620
z	-10.72116	9.00696	-1.71419
μ [Debye]			11.40279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10466493	Eh
Final Single Point Energy	-2161.13743119
CPCM Dielectric	-0.0470322	Eh
Nuclear Repulsion	3399.86279768	Eh
Dispersion correction	-0.032766260	Eh

Report data

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