tefuryltrione_CONF494_water

Title:	tefuryltrione_CONF494_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376376
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_CONF494_water
Cl	0.728714	0.273248	-1.640253
S	-4.077090	-1.512753	0.375136
O	-1.400135	5.241564	-0.366546
O	-1.740573	1.655823	-0.294345
O	1.468992	-0.058240	1.566362
O	4.560871	-2.612607	-0.883276
O	2.152880	-3.133541	-1.092624
O	-4.716855	-1.259517	-0.915414
O	-4.477608	-2.718545	1.099183
C	-1.252692	3.926520	0.161887
C	0.232678	3.765237	0.485800
C	0.888127	4.726570	-0.498390
C	-0.125605	5.854698	-0.535151
C	-1.759939	2.939346	-0.878535
C	2.915244	-1.370014	0.254784
C	5.045600	-0.131716	1.733311
C	3.741654	0.629351	1.572276
C	5.388824	-0.867142	0.451914
C	2.603739	-0.267715	1.167189
C	4.240857	-1.652165	-0.071657
C	1.887086	-2.174714	-0.356204
C	-1.596641	-0.641800	-0.599462
C	-2.180670	0.630093	-1.154204
C	0.430140	-1.917498	-0.137481
C	-2.301290	-1.594132	0.145032
C	-0.224046	-0.842559	-0.722690
C	-0.305890	-2.845846	0.577289
C	-1.670859	-2.684393	0.724517
C	-4.342276	-0.125351	1.447495
H	-1.869809	3.833355	1.062264
H	0.429885	4.079997	1.512426
H	0.579171	2.736627	0.386262
H	0.996774	4.265287	-1.482364
H	1.872578	5.065728	-0.177806
H	0.058247	6.567590	0.277049
H	-0.121741	6.411181	-1.474451
H	-2.777340	3.213632	-1.187052
H	-1.126235	2.964676	-1.776359
H	5.851844	0.554425	1.987532
H	4.961088	-0.843966	2.556155
H	3.849037	1.384863	0.784362
H	3.467668	1.156463	2.486149
H	6.243730	-1.532227	0.581827
H	5.666253	-0.152942	-0.332125
H	-3.268799	0.608509	-1.218526
H	-1.821904	0.781323	-2.178624
H	0.185102	-3.695674	1.031892
H	-2.227849	-3.413260	1.294254
H	-4.002002	0.796752	0.984350
H	-3.814041	-0.292217	2.383708
H	-5.415098	-0.066390	1.632740
H	3.710659	-3.061447	-1.179130

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	1.730520
S2	C25	1.792494
S2	O8	1.462514
S2	C29	1.773460
S2	O9	1.462393
O3	C10	1.424894
O3	C13	1.424355
O4	C23	1.408959
O4	C14	1.410349
O5	C19	1.221012
O6	C20	1.297530
O6	H52	1.005906
O7	C21	1.237865
C10	H30	1.095533
C10	C14	1.521279
C10	C11	1.528809
C11	C12	1.523944
C11	H32	1.089956
C11	H31	1.091753
C12	H34	1.089471
C12	H33	1.092150
C12	C13	1.517128
C13	H36	1.091775
C13	H35	1.096214
C14	H38	1.099232
C14	H37	1.097962
C15	C20	1.394067
C15	C19	1.464439
C15	C21	1.441512
C16	C17	1.518364
C16	H39	1.088782
C16	H40	1.091565
C16	C18	1.516784
C17	H41	1.096876
C17	H42	1.089990
C17	C19	1.504551
C18	C20	1.486007
C18	H43	1.090908
C18	H44	1.096251
C21	C24	1.495557
C22	C23	1.505503
C22	C25	1.399192
C22	C26	1.392662
C23	H46	1.095911
C23	H45	1.090242
C24	C27	1.383642
C24	C26	1.387776
C25	C28	1.386332
C27	H47	1.081640
C27	C28	1.382347
C28	H48	1.079854
C29	H50	1.087829
C29	H51	1.090293
C29	H49	1.086537

Solvation input


CPCM Dielectric	-0.06102820Eh
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	-2161.10385179	Eh
Nuclear Repulsion	3365.09154359	Eh
Electronic Energy	-5526.19539538	Eh
One Electron Energy	-9660.70901051	Eh
Two Electron Energy	4134.51361514	Eh
Potential Energy	-4315.15616217	Eh
Kinetic Energy	2154.05231038	Eh
Virial Ratio	2.00327362
Dispersion correction	-0.030859421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.73000	-6.23495	4.49504
y	28.55404	-26.78448	1.76957
z	9.96310	-8.85549	1.10761
μ [Debye]			12.59758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10385179	Eh
Final Single Point Energy	-2161.13471121
CPCM Dielectric	-0.0610282	Eh
Nuclear Repulsion	3365.09154359	Eh
Dispersion correction	-0.030859421	Eh

Report data

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