tefuryltrione_CONF371_octanol

Title:	tefuryltrione_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376511
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_CONF371_octanol
Cl	1.027838	0.095165	-1.878614
S	-3.913224	-0.998055	0.434792
O	-0.422090	3.594267	-1.258830
O	-2.394406	1.660192	-0.509018
O	1.644236	0.117090	1.457951
O	4.649958	-2.811991	-0.644208
O	2.216642	-3.232753	-0.863405
O	-4.556820	-0.363789	-0.710043
O	-4.440693	-2.290818	0.870714
C	-1.680782	3.967176	-0.704918
C	-1.443737	4.176294	0.793439
C	0.055135	4.440716	0.863901
C	0.561312	3.528785	-0.238325
C	-2.735122	2.926503	-1.034435
C	3.044574	-1.369889	0.297010
C	5.205575	-0.037847	1.646606
C	3.934772	0.746317	1.367245
C	5.533192	-0.947303	0.476806
C	2.767578	-0.159837	1.076406
C	4.358129	-1.744587	0.032118
C	1.986136	-2.187609	-0.246950
C	-1.379032	-0.446944	-0.718204
C	-1.946795	0.730636	-1.465806
C	0.543011	-1.819042	-0.092566
C	-2.151972	-1.241740	0.143334
C	-0.030665	-0.781776	-0.819542
C	-0.256158	-2.592786	0.726051
C	-1.603876	-2.305031	0.844123
C	-3.977831	0.095487	1.830047
H	-2.001522	4.909645	-1.168431
H	-2.049486	4.991667	1.188073
H	-1.689838	3.275853	1.360763
H	0.490059	4.205124	1.834982
H	0.280433	5.485006	0.636844
H	1.522459	3.838083	-0.655060
H	0.672872	2.503766	0.134045
H	-3.688004	3.239972	-0.595962
H	-2.890946	2.874830	-2.117959
H	6.037003	0.642867	1.824380
H	5.082486	-0.632629	2.554109
H	4.077513	1.380708	0.483290
H	3.675123	1.404432	2.197335
H	6.355491	-1.626064	0.709972
H	5.857135	-0.353268	-0.386377
H	-2.757569	0.402588	-2.121998
H	-1.184821	1.167048	-2.109347
H	0.167982	-3.416913	1.284312
H	-2.214183	-2.921032	1.488959
H	-5.031898	0.241352	2.070797
H	-3.516704	1.046466	1.582055
H	-3.469777	-0.366068	2.674504
H	3.787119	-3.258182	-0.904080

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	1.735249
S2	C25	1.801760
S2	O8	1.458477
S2	C29	1.773907
S2	O9	1.462699
O3	C10	1.424846
O3	C13	1.418731
O4	C23	1.407080
O4	C14	1.412690
O5	C19	1.218262
O6	C20	1.296893
O6	H52	1.005540
O7	C21	1.235102
C10	C14	1.517635
C10	H30	1.098165
C10	C11	1.531337
C11	C12	1.523647
C11	H31	1.089725
C11	H32	1.092344
C12	C13	1.517477
C12	H34	1.092179
C12	H33	1.089799
C13	H36	1.096252
C13	H35	1.092308
C14	H37	1.094763
C14	H38	1.095890
C15	C19	1.465746
C15	C20	1.391400
C15	C21	1.443901
C16	C17	1.519176
C16	H39	1.089150
C16	H40	1.092007
C16	C18	1.517523
C17	C19	1.506003
C17	H42	1.090680
C17	H41	1.097362
C18	C20	1.488013
C18	H43	1.091448
C18	H44	1.096769
C21	C24	1.497426
C22	C23	1.505974
C22	C25	1.404060
C22	C26	1.393009
C23	H46	1.088671
C23	H45	1.093416
C24	C27	1.381117
C24	C26	1.390510
C25	C28	1.386399
C27	C28	1.383144
C27	H47	1.082005
C28	H48	1.080623
C29	H51	1.088237
C29	H49	1.091006
C29	H50	1.085587

Solvation input


CPCM Dielectric	-0.04702548Eh
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	-2161.10445904	Eh
Nuclear Repulsion	3425.15371287	Eh
Electronic Energy	-5586.25817190	Eh
One Electron Energy	-9781.76048932	Eh
Two Electron Energy	4195.50231742	Eh
Potential Energy	-4315.15658457	Eh
Kinetic Energy	2154.05212553	Eh
Virial Ratio	2.00327398
Dispersion correction	-0.032642976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95038	-2.28529	3.66509
y	26.76255	-24.85237	1.91018
z	14.15658	-12.23381	1.92277
μ [Debye]			11.58645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10445904	Eh
Final Single Point Energy	-2161.13710201
CPCM Dielectric	-0.04702548	Eh
Nuclear Repulsion	3425.15371287	Eh
Dispersion correction	-0.032642976	Eh

Report data

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