tefuryltrione_CONF428_water

Title:	tefuryltrione_CONF428_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376385
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_CONF428_water
Cl	0.921024	-0.397289	-2.076333
S	-3.930387	-0.828389	0.537429
O	-1.657337	3.444079	1.245690
O	-1.346130	1.577126	-1.881387
O	1.736996	0.254573	1.390785
O	4.554838	-2.930585	-0.558537
O	2.104419	-3.435649	-0.297019
O	-4.328061	-1.421409	1.813469
O	-4.222204	0.591640	0.350199
C	-0.994137	2.574263	0.330468
C	0.401066	3.163526	0.133453
C	0.162475	4.649231	0.376310
C	-0.871169	4.606463	1.486786
C	-1.811005	2.545332	-0.959497
C	3.014756	-1.341440	0.247178
C	4.990477	0.645032	-0.182618
C	3.955115	0.931147	0.888327
C	5.449905	-0.799433	-0.091818
C	2.801396	-0.035857	0.865246
C	4.292769	-1.730429	-0.133811
C	1.922794	-2.258383	0.027315
C	-1.425290	-0.591591	-0.735503
C	-1.968897	0.316915	-1.823513
C	0.500032	-1.809963	0.150768
C	-2.175013	-1.136646	0.315948
C	-0.081676	-0.963278	-0.783861
C	-0.280454	-2.336815	1.163570
C	-1.616231	-1.997905	1.249829
C	-4.686672	-1.769932	-0.764536
H	-0.950763	1.572221	0.769314
H	1.091629	2.769500	0.879803
H	0.814655	2.939003	-0.849998
H	-0.239932	5.136196	-0.514218
H	1.063809	5.185318	0.670902
H	-0.384666	4.533016	2.466183
H	-1.524550	5.481061	1.504450
H	-2.868620	2.391909	-0.730669
H	-1.729896	3.515219	-1.459939
H	4.566510	0.832672	-1.171483
H	5.844314	1.311510	-0.068775
H	3.554550	1.942881	0.803869
H	4.414397	0.859029	1.881065
H	5.982356	-0.971214	0.851018
H	6.142637	-1.059100	-0.893422
H	-3.048795	0.435141	-1.745848
H	-1.784964	-0.169360	-2.784063
H	0.154072	-3.006504	1.893422
H	-2.212279	-2.416716	2.047005
H	-4.426576	-2.819046	-0.639409
H	-4.349667	-1.415992	-1.736191
H	-5.765848	-1.640962	-0.678755
H	3.711672	-3.464308	-0.525411

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	1.730964
S2	C25	1.795944
S2	O8	1.462223
S2	C29	1.775833
S2	O9	1.461744
O3	C13	1.423841
O3	C10	1.426200
O4	C14	1.415420
O4	C23	1.406883
O5	C19	1.222084
O6	C20	1.299787
O6	H52	0.998442
O7	C21	1.234559
C10	C14	1.527128
C10	H30	1.094785
C10	C11	1.527297
C11	C12	1.524213
C11	H32	1.090249
C11	H31	1.090492
C12	H34	1.089301
C12	C13	1.517698
C12	H33	1.091836
C13	H35	1.096037
C13	H36	1.091852
C14	H38	1.094396
C14	H37	1.092909
C15	C19	1.460164
C15	C21	1.442742
C15	C20	1.389166
C16	H39	1.092159
C16	H40	1.089124
C16	C17	1.516825
C16	C18	1.518485
C17	C19	1.505555
C17	H41	1.091417
C17	H42	1.096207
C18	H43	1.096336
C18	C20	1.485759
C18	H44	1.090813
C21	C24	1.496854
C22	C26	1.394915
C22	C23	1.518110
C22	C25	1.401684
C23	H45	1.089123
C23	H46	1.092223
C24	C26	1.388809
C24	C27	1.382931
C25	C28	1.387854
C27	C28	1.380797
C27	H47	1.081656
C28	H48	1.079891
C29	H49	1.088093
C29	H51	1.090235
C29	H50	1.087639

Solvation input


CPCM Dielectric	-0.06543080Eh
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	-2161.09946800	Eh
Nuclear Repulsion	3452.26607230	Eh
Electronic Energy	-5613.36554030	Eh
One Electron Energy	-9836.22435360	Eh
Two Electron Energy	4222.85881330	Eh
Potential Energy	-4315.14917906	Eh
Kinetic Energy	2154.04971106	Eh
Virial Ratio	2.00327279
Dispersion correction	-0.034006703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23397	-2.79701	3.43695
y	21.90693	-22.74367	-0.83674
z	2.87645	-4.64544	-1.76899
μ [Debye]			10.05283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.099468	Eh
Final Single Point Energy	-2161.1334747
CPCM Dielectric	-0.0654308	Eh
Nuclear Repulsion	3452.2660723	Eh
Dispersion correction	-0.034006703	Eh

Report data

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