tefuryltrione_CONF443_water

Title:	tefuryltrione_CONF443_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376384
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_CONF443_water
Cl	1.106484	0.831175	-0.048240
S	-3.928445	-1.347060	0.479149
O	-1.779702	5.346139	0.026290
O	-1.857785	1.770774	-0.733615
O	1.761909	-1.671739	2.125689
O	4.581653	-2.142395	-1.595783
O	2.127063	-2.226939	-1.930903
O	-4.454429	-2.708919	0.400060
O	-4.201136	-0.594877	1.703531
C	-1.192807	4.059395	-0.155663
C	-0.085211	4.244456	-1.188812
C	-0.600049	5.421512	-2.009233
C	-1.278629	6.263120	-0.942834
C	-2.295682	3.110445	-0.621202
C	3.068637	-1.827314	0.180406
C	5.320347	-1.941715	1.962349
C	4.074997	-1.197914	2.415139
C	5.576585	-1.697428	0.486706
C	2.864573	-1.584307	1.609646
C	4.358521	-1.905120	-0.339111
C	1.963504	-1.961036	-0.733355
C	-1.332453	-0.305937	0.238563
C	-1.815760	1.094105	0.504130
C	0.540681	-1.770698	-0.308581
C	-2.156924	-1.436968	0.203402
C	0.016566	-0.512946	-0.039296
C	-0.308191	-2.863278	-0.327630
C	-1.656046	-2.701221	-0.066103
C	-4.548772	-0.450203	-0.919100
H	-0.789978	3.723854	0.805584
H	0.854643	4.502289	-0.696751
H	0.089969	3.345986	-1.779870
H	-1.318708	5.088421	-2.760831
H	0.190775	5.965859	-2.523778
H	-0.562992	6.947310	-0.473272
H	-2.106181	6.861387	-1.329572
H	-3.154550	3.179567	0.059106
H	-2.643984	3.406304	-1.614696
H	6.183029	-1.614446	2.541234
H	5.201618	-3.011929	2.144903
H	4.220095	-0.119527	2.277744
H	3.869076	-1.363462	3.472332
H	6.379723	-2.329454	0.104509
H	5.892385	-0.659568	0.324507
H	-1.133506	1.570762	1.215666
H	-2.796276	1.104600	0.981705
H	0.080457	-3.849104	-0.545883
H	-2.303766	-3.565309	-0.090929
H	-4.279755	-0.980579	-1.830424
H	-4.152032	0.561415	-0.941696
H	-5.633642	-0.415705	-0.816418
H	3.692400	-2.245928	-2.051066

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	1.730509
S2	C25	1.795106
S2	O9	1.462618
S2	O8	1.462045
S2	C29	1.773206
O3	C10	1.425925
O3	C13	1.425177
O4	C14	1.413898
O4	C23	1.411262
O5	C19	1.220579
O6	H52	1.004377
O6	C20	1.298196
O7	C21	1.237569
C10	C14	1.527601
C10	H30	1.094922
C10	C11	1.525914
C11	H32	1.089627
C11	H31	1.091754
C11	C12	1.524339
C12	H33	1.091934
C12	C13	1.518546
C12	H34	1.089253
C13	H36	1.091940
C13	H35	1.095783
C14	H37	1.097839
C14	H38	1.093562
C15	C21	1.440194
C15	C20	1.392750
C15	C19	1.464043
C16	C18	1.517516
C16	H40	1.092145
C16	C17	1.519591
C16	H39	1.089235
C17	H41	1.096745
C17	H42	1.089709
C17	C19	1.504408
C18	H43	1.091129
C18	C20	1.486200
C18	H44	1.096901
C21	C24	1.497026
C22	C25	1.400079
C22	C23	1.504736
C22	C26	1.392807
C23	H45	1.094968
C23	H46	1.090688
C24	C27	1.383719
C24	C26	1.388939
C25	C28	1.386307
C27	H47	1.081912
C27	C28	1.382524
C28	H48	1.080188
C29	H50	1.086869
C29	H51	1.090264
C29	H49	1.088200

Solvation input


CPCM Dielectric	-0.06135159Eh
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	-2161.10288978	Eh
Nuclear Repulsion	3313.79448184	Eh
Electronic Energy	-5474.89737162	Eh
One Electron Energy	-9558.04812659	Eh
Two Electron Energy	4083.15075497	Eh
Potential Energy	-4315.14775417	Eh
Kinetic Energy	2154.04486439	Eh
Virial Ratio	2.00327664
Dispersion correction	-0.030072285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71655	-0.88602	3.83053
y	23.31461	-22.22397	1.09064
z	-3.69059	2.02814	-1.66244
μ [Debye]			10.96991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10288978	Eh
Final Single Point Energy	-2161.13296207
CPCM Dielectric	-0.06135159	Eh
Nuclear Repulsion	3313.79448184	Eh
Dispersion correction	-0.030072285	Eh

Report data

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