tefuryltrione_CONF85_water

Title:	tefuryltrione_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376332
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_CONF85_water
Cl	0.988418	0.001936	-1.886068
S	-4.046915	-1.104650	0.177822
O	-0.230963	3.419091	-1.311223
O	-2.624391	1.629591	-0.706535
O	1.381280	0.208364	1.569517
O	4.633086	-2.565107	-0.360726
O	2.224137	-3.235583	-0.486585
O	-4.599482	-0.516341	-1.038687
O	-4.548824	-2.425959	0.561284
C	-1.231281	3.628185	-0.320081
C	-0.536949	4.425609	0.780611
C	0.880058	3.867163	0.732755
C	1.070780	3.604624	-0.755139
C	-1.799630	2.322847	0.217593
C	2.898323	-1.185232	0.439205
C	4.785791	0.935220	0.560243
C	3.617395	0.996654	1.524644
C	5.321509	-0.483247	0.497478
C	2.525195	0.016943	1.184393
C	4.238569	-1.451999	0.181491
C	1.912313	-2.131285	-0.031031
C	-1.449415	-0.481786	-0.778065
C	-1.976258	0.708631	-1.551485
C	0.452710	-1.804586	0.000841
C	-2.257995	-1.265206	0.060658
C	-0.097285	-0.814919	-0.806993
C	-0.377397	-2.551567	0.813483
C	-1.734817	-2.290450	0.833935
C	-4.338637	-0.021888	1.551322
H	-2.046250	4.197028	-0.778256
H	-0.541122	5.487645	0.529717
H	-1.014396	4.312968	1.753698
H	0.949426	2.942692	1.307567
H	1.626873	4.556602	1.124579
H	1.548961	4.456847	-1.247970
H	1.686345	2.722781	-0.947552
H	-1.000011	1.677412	0.601586
H	-2.442917	2.568210	1.065549
H	4.466823	1.254563	-0.434929
H	5.574550	1.615832	0.877445
H	3.182663	1.995837	1.575543
H	3.960663	0.751703	2.536674
H	5.751527	-0.769451	1.464285
H	6.116597	-0.588718	-0.242010
H	-2.704302	0.383718	-2.292388
H	-1.165503	1.179786	-2.101528
H	0.029729	-3.334516	1.438761
H	-2.371644	-2.894518	1.464028
H	-3.858001	-0.428267	2.438597
H	-5.418883	0.011540	1.699486
H	-3.965908	0.973880	1.338120
H	3.828887	-3.138483	-0.513930

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	1.735052
S2	O9	1.464518
S2	C25	1.799928
S2	O8	1.459908
S2	C29	1.773126
O3	C10	1.423629
O3	C13	1.427651
O4	C23	1.407901
O4	C14	1.419453
O5	C19	1.222090
O6	H52	0.999484
O6	C20	1.299482
O7	C21	1.234600
C10	C14	1.521848
C10	H30	1.094386
C10	C11	1.526272
C11	H31	1.091277
C11	H32	1.089744
C11	C12	1.523831
C12	C13	1.522869
C12	H34	1.089305
C12	H33	1.090810
C13	H36	1.092515
C13	H35	1.094451
C14	H38	1.092269
C14	H37	1.097008
C15	C20	1.390626
C15	C19	1.462790
C15	C21	1.445114
C16	H40	1.089032
C16	H39	1.092743
C16	C17	1.516243
C16	C18	1.517558
C17	H41	1.090848
C17	H42	1.096375
C17	C19	1.506156
C18	C20	1.486973
C18	H43	1.096150
C18	H44	1.090932
C21	C24	1.496058
C22	C23	1.514211
C22	C25	1.403925
C22	C26	1.392864
C23	H46	1.087133
C23	H45	1.088372
C24	C26	1.390874
C24	C27	1.381103
C25	C28	1.386650
C27	H47	1.081542
C27	C28	1.382458
C28	H48	1.080492
C29	H50	1.090872
C29	H49	1.087847
C29	H51	1.084406

Solvation input


CPCM Dielectric	-0.06256043Eh
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	-2161.09905944	Eh
Nuclear Repulsion	3472.71259791	Eh
Electronic Energy	-5633.81165735	Eh
One Electron Energy	-9876.08732959	Eh
Two Electron Energy	4242.27567224	Eh
Potential Energy	-4315.14874002	Eh
Kinetic Energy	2154.04968059	Eh
Virial Ratio	2.00327262
Dispersion correction	-0.035089782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16046	-5.54165	4.61881
y	27.53912	-25.43176	2.10736
z	15.06650	-12.11557	2.95092
μ [Debye]			14.92585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.09905944	Eh
Final Single Point Energy	-2161.13414922
CPCM Dielectric	-0.06256043	Eh
Nuclear Repulsion	3472.71259791	Eh
Dispersion correction	-0.035089782	Eh

Report data

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