tefuryltrione_CONF670_water

Title:	tefuryltrione_CONF670_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376346
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_CONF670_water
Cl	1.217384	1.036011	1.295166
S	-3.837588	-0.944105	0.260761
O	-2.353028	4.346185	-1.965226
O	-1.441680	2.464999	0.982074
O	1.545954	-2.284975	1.873192
O	4.854511	-1.024117	-1.214437
O	2.464696	-0.598488	-1.762667
O	-4.424741	0.390351	0.144401
O	-4.340864	-1.972961	-0.647772
C	-1.501764	3.903880	-0.915507
C	-0.218468	3.454481	-1.603772
C	-0.746961	2.882578	-2.914497
C	-1.926361	3.799674	-3.214057
C	-2.204512	2.782003	-0.165021
C	3.112324	-1.546145	0.284339
C	5.056524	-2.947566	1.861670
C	3.818486	-2.407826	2.557509
C	5.548812	-1.951451	0.829466
C	2.716410	-2.098713	1.581730
C	4.457905	-1.494461	-0.070894
C	2.143324	-1.031684	-0.650002
C	-1.249944	0.079654	0.698223
C	-1.752890	1.220757	1.559732
C	0.678411	-0.998995	-0.342318
C	-2.054863	-0.867252	0.051295
C	0.123032	-0.033679	0.485408
C	-0.155698	-1.885556	-0.998715
C	-1.519645	-1.837871	-0.783377
C	-4.042979	-1.528122	1.922376
H	-1.331723	4.743709	-0.234300
H	0.426819	4.315235	-1.791077
H	0.353098	2.735756	-1.017756
H	-1.071811	1.848916	-2.784387
H	-0.007202	2.894833	-3.713714
H	-1.631644	4.617661	-3.877875
H	-2.757193	3.271288	-3.686869
H	-3.213748	3.101439	0.121724
H	-2.311374	1.914585	-0.827703
H	5.843166	-3.140561	2.589579
H	4.828041	-3.899478	1.377642
H	4.066257	-1.471277	3.071352
H	3.442420	-3.098853	3.311454
H	6.363293	-2.356783	0.227591
H	5.942787	-1.057312	1.327821
H	-1.253117	1.182629	2.529060
H	-2.821230	1.142610	1.760588
H	0.258062	-2.634227	-1.660838
H	-2.152948	-2.559243	-1.277852
H	-3.621577	-0.817397	2.630239
H	-3.554094	-2.494526	2.026544
H	-5.113888	-1.631612	2.099531
H	4.044478	-0.734773	-1.728202

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	1.731344
S2	O8	1.462553
S2	O9	1.461938
S2	C25	1.796633
S2	C29	1.773196
O3	C10	1.422039
O3	C13	1.428390
O4	C23	1.406655
O4	C14	1.413588
O5	C19	1.220496
O6	C20	1.298542
O6	H52	1.001912
O7	C21	1.236512
C10	C11	1.523981
C10	C14	1.521740
C10	H30	1.094655
C11	H31	1.091960
C11	H32	1.089343
C11	C12	1.524591
C12	H33	1.091290
C12	C13	1.523741
C12	H34	1.089101
C13	H35	1.093899
C13	H36	1.092257
C14	H37	1.096731
C14	H38	1.096805
C15	C20	1.392641
C15	C19	1.464685
C15	C21	1.441050
C16	C17	1.519292
C16	H39	1.088992
C16	H40	1.092073
C16	C18	1.516588
C17	C19	1.504083
C17	H42	1.089668
C17	H41	1.096608
C18	C20	1.486461
C18	H43	1.090838
C18	H44	1.096840
C21	C24	1.497233
C22	C23	1.515674
C22	C25	1.401086
C22	C26	1.393986
C23	H45	1.091249
C23	H46	1.089863
C24	C26	1.387592
C24	C27	1.382962
C25	C28	1.387529
C27	H47	1.081717
C27	C28	1.381664
C28	H48	1.079794
C29	H50	1.088024
C29	H49	1.088016
C29	H51	1.090385

Solvation input


CPCM Dielectric	-0.06234177Eh
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	-2161.10174761	Eh
Nuclear Repulsion	3392.95810751	Eh
Electronic Energy	-5554.05985512	Eh
One Electron Energy	-9716.66011693	Eh
Two Electron Energy	4162.60026181	Eh
Potential Energy	-4315.14909213	Eh
Kinetic Energy	2154.04734452	Eh
Virial Ratio	2.00327495
Dispersion correction	-0.032141428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.34963	0.74448	4.09410
y	4.00938	-6.31092	-2.30155
z	-2.04685	3.88496	1.83811
μ [Debye]			12.81970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10174761	Eh
Final Single Point Energy	-2161.13388904
CPCM Dielectric	-0.06234177	Eh
Nuclear Repulsion	3392.95810751	Eh
Dispersion correction	-0.032141428	Eh

Report data

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