tefuryltrione_CONF262_water

Title:	tefuryltrione_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376411
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_CONF262_water
Cl	1.874918	0.652449	-0.823108
S	-3.555745	-0.336830	-0.167740
O	-2.583937	3.901234	1.593024
O	-1.653529	2.382604	-0.625326
O	1.663479	-2.630642	-1.727157
O	4.869773	-2.154326	1.666147
O	2.502042	-1.529334	2.132686
O	-3.831863	0.465079	-1.357365
O	-4.246998	-1.622009	-0.061954
C	-1.425921	4.260210	0.839915
C	-1.883078	5.289030	-0.204969
C	-3.268498	5.701997	0.282793
C	-3.742882	4.433380	0.967090
C	-0.760145	3.033380	0.254562
C	3.197474	-2.234582	0.006204
C	5.279562	-2.503590	-1.916932
C	3.925401	-3.085155	-2.274259
C	5.607867	-2.814509	-0.468521
C	2.825698	-2.625858	-1.352939
C	4.512300	-2.382857	0.438329
C	2.227926	-1.720776	0.942568
C	-0.778831	0.119932	-0.529708
C	-1.062257	1.347010	-1.369537
C	0.825687	-1.384736	0.538283
C	-1.797042	-0.677173	0.015037
C	0.527293	-0.268432	-0.235905
C	-0.208273	-2.136142	1.064197
C	-1.519175	-1.791805	0.792374
C	-3.936193	0.618416	1.279520
H	-0.702773	4.709139	1.529365
H	-1.188517	6.125577	-0.267331
H	-1.946367	4.843436	-1.198698
H	-3.930857	6.015679	-0.523286
H	-3.202024	6.520381	1.002372
H	-4.501565	4.605680	1.732137
H	-4.156047	3.725014	0.238132
H	0.147802	3.352828	-0.273538
H	-0.444743	2.361149	1.063305
H	6.050905	-2.914671	-2.566835
H	5.275312	-1.421997	-2.069152
H	3.962690	-4.178825	-2.204142
H	3.638363	-2.847301	-3.299163
H	6.538020	-2.341519	-0.149783
H	5.742349	-3.894121	-0.332019
H	-1.744219	1.089810	-2.175049
H	-0.142615	1.693328	-1.844524
H	0.004020	-3.000040	1.679408
H	-2.313068	-2.397504	1.205415
H	-3.324866	1.515781	1.301267
H	-3.751714	0.015198	2.166246
H	-4.992534	0.883430	1.224483
H	4.052557	-1.888612	2.181302

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	1.734625
S2	C25	1.800632
S2	O8	1.460995
S2	O9	1.463115
S2	C29	1.775330
O3	C10	1.427248
O3	C13	1.420608
O4	C14	1.412745
O4	C23	1.405670
O5	C19	1.220989
O6	H52	1.001913
O6	C20	1.299058
O7	C21	1.236192
C10	H30	1.095364
C10	C11	1.535984
C10	C14	1.513608
C11	C12	1.525727
C11	H31	1.089089
C11	H32	1.090897
C12	H34	1.091772
C12	C13	1.517462
C12	H33	1.089440
C13	H35	1.091139
C13	H36	1.097209
C14	H37	1.097864
C14	H38	1.097924
C15	C21	1.442497
C15	C19	1.462390
C15	C20	1.391936
C16	H39	1.089188
C16	C17	1.516461
C16	C18	1.517349
C16	H40	1.092260
C17	C19	1.506363
C17	H41	1.096550
C17	H42	1.090593
C18	H43	1.091099
C18	H44	1.096485
C18	C20	1.486260
C21	C24	1.497546
C22	C25	1.403167
C22	C23	1.513725
C22	C26	1.393954
C23	H45	1.086312
C23	H46	1.091462
C24	C26	1.390878
C24	C27	1.382125
C25	C28	1.387035
C27	H47	1.081607
C27	C28	1.382360
C28	H48	1.080620
C29	H49	1.086028
C29	H51	1.090467
C29	H50	1.088204

Solvation input


CPCM Dielectric	-0.06022300Eh
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	-2161.10265214	Eh
Nuclear Repulsion	3348.14934554	Eh
Electronic Energy	-5509.25199767	Eh
One Electron Energy	-9627.54687326	Eh
Two Electron Energy	4118.29487559	Eh
Potential Energy	-4315.14340712	Eh
Kinetic Energy	2154.04075498	Eh
Virial Ratio	2.00327844
Dispersion correction	-0.031662027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41250	7.55933	4.14683
y	18.90642	-18.45127	0.45515
z	0.63372	0.19557	0.82928
μ [Debye]			10.81118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10265214	Eh
Final Single Point Energy	-2161.13431417
CPCM Dielectric	-0.060223	Eh
Nuclear Repulsion	3348.14934554	Eh
Dispersion correction	-0.031662027	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License