tefuryltrione_CONF246_water

Title:	tefuryltrione_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376415
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_CONF246_water
Cl	1.112448	-0.335022	-2.140934
S	-3.846353	-0.789797	0.333737
O	-1.856251	4.504578	-0.607430
O	-2.139105	1.675066	-1.004533
O	1.674482	0.058907	1.239115
O	4.606403	-3.160219	-0.511771
O	2.154894	-3.559391	-0.664869
O	-4.472115	-0.208359	-0.849796
O	-4.480741	-1.981192	0.899990
C	-1.444412	3.524833	0.341482
C	-0.272965	4.130269	1.130002
C	-0.295004	5.600432	0.723774
C	-0.863348	5.517218	-0.679745
C	-1.027149	2.242014	-0.338040
C	3.032396	-1.572024	0.228382
C	5.235965	-0.099093	1.359630
C	3.962946	0.650723	1.007010
C	5.529027	-1.166558	0.321894
C	2.786321	-0.273716	0.859891
C	4.338674	-2.001785	0.011680
C	1.955168	-2.427386	-0.209659
C	-1.315520	-0.591926	-0.932327
C	-1.805138	0.556532	-1.789303
C	0.527084	-1.984715	-0.133565
C	-2.123606	-1.216096	0.029923
C	0.008285	-1.022142	-0.992242
C	-0.311961	-2.601513	0.773920
C	-1.638072	-2.218190	0.855958
C	-3.767875	0.429329	1.612846
H	-2.297495	3.327404	0.999599
H	-0.386831	3.978869	2.202189
H	0.671155	3.665518	0.832920
H	0.689369	6.065923	0.752671
H	-0.960863	6.174762	1.370563
H	-1.333779	6.440077	-1.022000
H	-0.079822	5.250958	-1.400523
H	-0.211651	2.441472	-1.047133
H	-0.633639	1.559195	0.425762
H	6.073790	0.594200	1.415712
H	5.135514	-0.558439	2.344801
H	4.090098	1.164896	0.046774
H	3.726432	1.411334	1.750921
H	6.349376	-1.815778	0.631507
H	5.839943	-0.701109	-0.621356
H	-2.692673	0.266289	-2.345319
H	-1.046634	0.821026	-2.528505
H	0.068072	-3.367198	1.436709
H	-2.274993	-2.703901	1.580818
H	-3.267613	1.319729	1.247664
H	-3.242997	0.021680	2.473685
H	-4.796149	0.670554	1.885270
H	3.736162	-3.621378	-0.703141

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	1.735167
S2	C25	1.800525
S2	O8	1.459589
S2	C29	1.768770
S2	O9	1.463732
O3	C10	1.424762
O3	C13	1.420044
O4	C14	1.414952
O4	C23	1.406597
O5	C19	1.220916
O6	H52	1.003299
O6	C20	1.299095
O7	C21	1.236342
C10	C11	1.536426
C10	C14	1.510458
C10	H30	1.095375
C11	H32	1.093441
C11	C12	1.525413
C11	H31	1.088794
C12	H34	1.091586
C12	C13	1.516511
C12	H33	1.089269
C13	H35	1.090923
C13	H36	1.097419
C14	H38	1.097491
C14	H37	1.098924
C15	C20	1.392127
C15	C21	1.443587
C15	C19	1.464568
C16	H40	1.091628
C16	C17	1.518928
C16	H39	1.088922
C16	C18	1.517321
C17	C19	1.503555
C17	H42	1.089895
C17	H41	1.096629
C18	C20	1.486868
C18	H43	1.091018
C18	H44	1.096828
C21	C24	1.497054
C22	C25	1.403038
C22	C23	1.514295
C22	C26	1.393246
C23	H46	1.091652
C23	H45	1.086790
C24	C26	1.390333
C24	C27	1.381291
C25	C28	1.386459
C27	C28	1.382837
C27	H47	1.081660
C28	H48	1.080280
C29	H50	1.087529
C29	H51	1.090757
C29	H49	1.084635

Solvation input


CPCM Dielectric	-0.06673786Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10339430	Eh
Nuclear Repulsion	3385.18754968	Eh
Electronic Energy	-5546.29094398	Eh
One Electron Energy	-9700.76554114	Eh
Two Electron Energy	4154.47459716	Eh
Potential Energy	-4315.16660437	Eh
Kinetic Energy	2154.06321007	Eh
Virial Ratio	2.00326833
Dispersion correction	-0.031819914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55095	-4.89739	5.65355
y	29.98664	-28.56263	1.42401
z	15.09084	-12.96745	2.12339
μ [Debye]			15.77129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1033943	Eh
Final Single Point Energy	-2161.13521421
CPCM Dielectric	-0.06673786	Eh
Nuclear Repulsion	3385.18754968	Eh
Dispersion correction	-0.031819914	Eh

Report data

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