tefuryltrione_CONF387_water

Title:	tefuryltrione_CONF387_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376395
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_CONF387_water
Cl	0.849314	0.360233	1.428606
S	-3.989587	-1.425021	-0.511120
O	-1.575799	5.070103	1.216011
O	-1.589075	1.692539	-0.178053
O	1.610701	-0.496347	-1.755975
O	4.560632	-2.720321	1.136410
O	2.125364	-3.155218	1.343248
O	-4.438013	-2.685408	-1.103940
O	-4.649373	-0.995311	0.722884
C	-1.049119	3.760421	1.013561
C	0.357881	3.956372	0.457522
C	0.233118	5.285545	-0.278372
C	-0.724821	6.047036	0.621627
C	-1.979373	3.031932	0.047248
C	2.974755	-1.585937	-0.182403
C	5.173242	-0.525099	-1.704112
C	3.866497	0.249814	-1.677673
C	5.458200	-1.128845	-0.341704
C	2.713848	-0.614594	-1.247735
C	4.282456	-1.845736	0.218171
C	1.908931	-2.282270	0.493825
C	-1.493325	-0.558336	0.426843
C	-2.041863	0.790049	0.808687
C	0.469455	-1.990178	0.211446
C	-2.227749	-1.564946	-0.212576
C	-0.139041	-0.812235	0.624697
C	-0.296971	-2.968767	-0.394514
C	-1.645451	-2.756360	-0.614113
C	-4.141836	-0.164086	-1.749175
H	-1.031279	3.241738	1.977829
H	1.080365	4.035354	1.272363
H	0.674560	3.133608	-0.182814
H	-0.194016	5.141785	-1.272926
H	1.184724	5.802034	-0.397897
H	-0.179097	6.587379	1.403219
H	-1.335743	6.772820	0.080448
H	-3.011790	3.078921	0.416569
H	-1.959780	3.527314	-0.927715
H	5.120621	-1.315879	-2.455431
H	5.993073	0.131976	-1.991163
H	3.640333	0.690843	-2.648252
H	3.940399	1.071680	-0.955502
H	5.714463	-0.339852	0.375449
H	6.310457	-1.809362	-0.370741
H	-1.687574	1.055253	1.809923
H	-3.130960	0.794508	0.866829
H	0.157609	-3.897389	-0.712247
H	-2.225839	-3.525397	-1.101835
H	-3.776566	0.791289	-1.382359
H	-5.200873	-0.080419	-1.995026
H	-3.581394	-0.466499	-2.631693
H	3.696234	-3.121171	1.451461

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	1.731415
S2	O9	1.463808
S2	C25	1.792423
S2	C29	1.773673
S2	O8	1.463249
O3	C13	1.425431
O3	C10	1.426059
O4	C14	1.413176
O4	C23	1.411794
O5	C19	1.220337
O6	H52	1.003555
O6	C20	1.298246
O7	C21	1.237094
C10	H30	1.095063
C10	C14	1.526378
C10	C11	1.525525
C11	C12	1.524404
C11	H32	1.089613
C11	H31	1.091873
C12	H34	1.089312
C12	C13	1.519050
C12	H33	1.091901
C13	H35	1.095751
C13	H36	1.092183
C14	H37	1.097493
C14	H38	1.093773
C15	C19	1.465098
C15	C21	1.441577
C15	C20	1.392134
C16	C17	1.519464
C16	H40	1.089160
C16	H39	1.092054
C16	C18	1.517190
C17	H42	1.096566
C17	H41	1.089807
C17	C19	1.503545
C18	H44	1.091003
C18	C20	1.486528
C18	H43	1.096581
C21	C24	1.495709
C22	C26	1.392012
C22	C23	1.504939
C22	C25	1.400535
C23	H46	1.090657
C23	H45	1.094681
C24	C26	1.388738
C24	C27	1.382835
C25	C28	1.385558
C27	C28	1.382656
C27	H47	1.081636
C28	H48	1.079880
C29	H49	1.086608
C29	H50	1.090414
C29	H51	1.088295

Solvation input


CPCM Dielectric	-0.06228787Eh
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	-2161.10281825	Eh
Nuclear Repulsion	3350.46510239	Eh
Electronic Energy	-5511.56792064	Eh
One Electron Energy	-9631.41498652	Eh
Two Electron Energy	4119.84706588	Eh
Potential Energy	-4315.15202008	Eh
Kinetic Energy	2154.04920183	Eh
Virial Ratio	2.00327458
Dispersion correction	-0.030665086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.95619	-4.60767	4.34852
y	28.96930	-27.11864	1.85066
z	-10.90919	9.38608	-1.52311
μ [Debye]			12.62085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10281825	Eh
Final Single Point Energy	-2161.13348334
CPCM Dielectric	-0.06228787	Eh
Nuclear Repulsion	3350.46510239	Eh
Dispersion correction	-0.030665086	Eh

Report data

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