tefuryltrione_CONF329_water

Title:	tefuryltrione_CONF329_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376404
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_CONF329_water
Cl	1.837701	0.655213	-0.784431
S	-3.545560	-0.563121	-0.154358
O	-2.647342	3.917618	1.515285
O	-1.698637	2.296467	-0.605290
O	1.572221	-2.691573	-1.566489
O	4.978915	-1.981774	1.581809
O	2.632838	-1.388850	2.183205
O	-3.784526	-0.032677	-1.495014
O	-4.172850	-1.843517	0.175639
C	-1.438940	4.207476	0.812644
C	-1.796639	5.234578	-0.267396
C	-3.127608	5.797127	0.216679
C	-3.737844	4.583425	0.891789
C	-0.807642	2.937543	0.285544
C	3.201850	-2.186412	0.049486
C	5.030190	-3.533606	-1.711821
C	3.824277	-2.834235	-2.314850
C	5.595663	-2.720217	-0.562857
C	2.755638	-2.583634	-1.287949
C	4.545330	-2.287534	0.395617
C	2.287591	-1.646263	1.024787
C	-0.796711	0.047229	-0.451208
C	-1.119570	1.238570	-1.329195
C	0.863204	-1.348682	0.676889
C	-1.782282	-0.764023	0.135214
C	0.521750	-0.277949	-0.142491
C	-0.138002	-2.096877	1.263292
C	-1.461944	-1.813371	0.982474
C	-4.067847	0.620413	1.054546
H	-0.725585	4.639467	1.523655
H	-1.021097	5.992200	-0.368356
H	-1.919141	4.758185	-1.241125
H	-3.749485	6.184052	-0.589938
H	-2.973282	6.601039	0.939305
H	-4.476671	4.833125	1.654999
H	-4.223474	3.930569	0.156190
H	0.128746	3.204450	-0.220597
H	-0.547610	2.276751	1.122232
H	4.744724	-4.525334	-1.357293
H	5.797805	-3.675240	-2.470176
H	3.400102	-3.404975	-3.140630
H	4.124191	-1.857868	-2.713065
H	6.064682	-1.805451	-0.944693
H	6.371713	-3.265428	-0.023849
H	-1.824695	0.951713	-2.102871
H	-0.217272	1.574450	-1.842664
H	0.108238	-2.919394	1.921177
H	-2.231951	-2.423157	1.432183
H	-3.546377	1.560596	0.906586
H	-3.864003	0.228501	2.049220
H	-5.141479	0.761702	0.924947
H	4.195423	-1.685272	2.131140

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	1.736262
S2	O9	1.463491
S2	C25	1.798155
S2	O8	1.461449
S2	C29	1.770589
O3	C10	1.427570
O3	C13	1.421703
O4	C14	1.413660
O4	C23	1.406593
O5	C19	1.220537
O6	H52	1.001767
O6	C20	1.299437
O7	C21	1.235876
C10	H30	1.095914
C10	C14	1.512978
C10	C11	1.532767
C11	H32	1.090919
C11	H31	1.088875
C11	C12	1.523899
C12	H33	1.089529
C12	H34	1.091915
C12	C13	1.516982
C13	H35	1.091194
C13	H36	1.096888
C14	H37	1.097379
C14	H38	1.097410
C15	C19	1.464794
C15	C20	1.391032
C15	C21	1.441819
C16	H39	1.091194
C16	H40	1.088299
C16	C17	1.518878
C16	C18	1.517063
C17	C19	1.503102
C17	H41	1.089762
C17	H42	1.096274
C18	C20	1.486300
C18	H44	1.090889
C18	H43	1.096620
C21	C24	1.496150
C22	C25	1.404767
C22	C23	1.514725
C22	C26	1.392619
C23	H45	1.085386
C23	H46	1.091150
C24	C27	1.380608
C24	C26	1.390843
C25	C28	1.386217
C27	H47	1.081657
C27	C28	1.382771
C28	H48	1.080272
C29	H49	1.085250
C29	H51	1.090616
C29	H50	1.088358

Solvation input


CPCM Dielectric	-0.05899870Eh
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	-2161.10227069	Eh
Nuclear Repulsion	3345.53855819	Eh
Electronic Energy	-5506.64082888	Eh
One Electron Energy	-9622.15448977	Eh
Two Electron Energy	4115.51366089	Eh
Potential Energy	-4315.17470057	Eh
Kinetic Energy	2154.07242988	Eh
Virial Ratio	2.00326351
Dispersion correction	-0.031432039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.85747	7.88482	4.02736
y	19.38788	-18.27953	1.10836
z	-0.58316	1.10585	0.52269
μ [Debye]			10.70011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10227069	Eh
Final Single Point Energy	-2161.13370273
CPCM Dielectric	-0.0589987	Eh
Nuclear Repulsion	3345.53855819	Eh
Dispersion correction	-0.031432039	Eh

Report data

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