tefuryltrione_CONF399_water

Title:	tefuryltrione_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376392
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_CONF399_water
Cl	0.898271	0.356156	1.398795
S	-3.967679	-1.396617	-0.504206
O	-1.777947	5.098164	1.155667
O	-1.550574	1.706912	-0.190240
O	1.673474	-0.554262	-1.777696
O	4.558997	-2.779091	1.179619
O	2.115120	-3.165577	1.371811
O	-4.431443	-2.656495	-1.083664
O	-4.614555	-0.951566	0.730028
C	-1.176131	3.814976	0.998197
C	0.247090	4.076649	0.516255
C	0.093162	5.387883	-0.245770
C	-0.945580	6.110636	0.594216
C	-2.012962	3.029871	-0.008668
C	3.006465	-1.646475	-0.180078
C	5.237585	-0.660939	-1.703520
C	3.946101	0.139305	-1.706737
C	5.499181	-1.238383	-0.325138
C	2.772313	-0.690284	-1.264553
C	4.305429	-1.920446	0.239416
C	1.922324	-2.309655	0.499557
C	-1.457754	-0.546554	0.414759
C	-1.995291	0.805299	0.800856
C	0.489812	-1.999458	0.201006
C	-2.203971	-1.548979	-0.217332
C	-0.104815	-0.812049	0.607223
C	-0.287634	-2.972520	-0.399911
C	-1.634244	-2.746957	-0.617643
C	-4.118052	-0.142754	-1.750159
H	-1.185340	3.307074	1.968379
H	0.918537	4.205693	1.367575
H	0.640883	3.263042	-0.092285
H	-0.276252	5.210196	-1.257773
H	1.022581	5.950288	-0.325800
H	-0.467674	6.684416	1.396102
H	-1.562089	6.800265	0.013786
H	-3.066415	3.033296	0.299817
H	-1.959207	3.512044	-0.988924
H	5.176063	-1.467680	-2.436949
H	6.072576	-0.026718	-1.997992
H	3.735950	0.560042	-2.689847
H	4.030148	0.977822	-1.005168
H	5.764524	-0.438035	0.375960
H	6.338411	-1.935509	-0.330977
H	-1.629569	1.069658	1.798094
H	-3.083709	0.813148	0.870505
H	0.157168	-3.907214	-0.713633
H	-2.224142	-3.511832	-1.100506
H	-3.754380	0.814929	-1.387521
H	-5.176776	-0.061551	-1.997493
H	-3.555754	-0.449438	-2.629903
H	3.684271	-3.157767	1.493928

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	1.731321
S2	O9	1.462823
S2	C25	1.793370
S2	C29	1.774030
S2	O8	1.462238
O3	C13	1.425890
O3	C10	1.426026
O4	C14	1.413150
O4	C23	1.411719
O5	C19	1.220354
O6	H52	1.003659
O6	C20	1.298287
O7	C21	1.237174
C10	H30	1.095127
C10	C14	1.526582
C10	C11	1.525221
C11	C12	1.524372
C11	H32	1.089656
C11	H31	1.091897
C12	H34	1.089277
C12	C13	1.518859
C12	H33	1.091874
C13	H35	1.095737
C13	H36	1.092049
C14	H37	1.097697
C14	H38	1.093747
C15	C19	1.464655
C15	C21	1.441205
C15	C20	1.392244
C16	C17	1.519319
C16	H40	1.089110
C16	H39	1.092032
C16	C18	1.517172
C17	H42	1.096528
C17	H41	1.089811
C17	C19	1.503836
C18	H44	1.091021
C18	C20	1.486262
C18	H43	1.096587
C21	C24	1.495809
C22	C26	1.392111
C22	C23	1.505166
C22	C25	1.400441
C23	H46	1.090672
C23	H45	1.094588
C24	C26	1.388717
C24	C27	1.382886
C25	C28	1.385637
C27	C28	1.382622
C27	H47	1.081630
C28	H48	1.079894
C29	H49	1.086702
C29	H51	1.088202
C29	H50	1.090259

Solvation input


CPCM Dielectric	-0.06253266Eh
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	-2161.10313047	Eh
Nuclear Repulsion	3340.48671207	Eh
Electronic Energy	-5501.58984254	Eh
One Electron Energy	-9611.49787231	Eh
Two Electron Energy	4109.90802977	Eh
Potential Energy	-4315.15665215	Eh
Kinetic Energy	2154.05352168	Eh
Virial Ratio	2.00327272
Dispersion correction	-0.030428440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.35964	-3.99725	4.36239
y	29.00611	-27.21410	1.79201
z	-10.79569	9.28202	-1.51367
μ [Debye]			12.58971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10313047	Eh
Final Single Point Energy	-2161.13355891
CPCM Dielectric	-0.06253266	Eh
Nuclear Repulsion	3340.48671207	Eh
Dispersion correction	-0.030428440	Eh

Report data

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