tefuryltrione_CONF559_octanol

Title:	tefuryltrione_CONF559_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376474
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_CONF559_octanol
Cl	1.256203	0.793533	-0.371326
S	-3.837782	-1.307946	-0.294093
O	-2.387084	5.509947	-0.083716
O	-1.710196	1.969021	-0.082474
O	1.715520	-2.213950	-1.781673
O	4.693022	-1.916435	1.832063
O	2.257614	-1.726567	2.259306
O	-4.057426	-1.006151	-1.706347
O	-4.410188	-2.542935	0.233486
C	-2.073072	4.237027	0.470116
C	-0.769787	4.409991	1.256165
C	-0.730697	5.913086	1.512298
C	-1.373055	6.447146	0.246156
C	-1.978495	3.227444	-0.657688
C	3.112043	-1.937102	0.085974
C	5.291086	-1.611632	-1.726429
C	4.036975	-2.278104	-2.259023
C	5.596209	-2.117637	-0.328906
C	2.848191	-2.130268	-1.341942
C	4.417051	-1.981731	0.566851
C	2.046748	-1.750852	1.042152
C	-1.211598	-0.314546	-0.341922
C	-1.650521	0.943557	-1.042104
C	0.616470	-1.606429	0.626034
C	-2.073662	-1.350650	0.036887
C	0.129653	-0.466145	-0.000124
C	-0.269449	-2.608114	0.981663
C	-1.615047	-2.484058	0.688627
C	-4.450817	0.026037	0.705692
H	-2.889221	3.942669	1.142429
H	-0.755515	3.816834	2.169823
H	0.090476	4.107123	0.652647
H	0.277620	6.297145	1.666068
H	-1.328485	6.176394	2.388034
H	-1.832333	7.430212	0.369573
H	-0.635064	6.521700	-0.562925
H	-2.916839	3.202085	-1.229130
H	-1.177475	3.517641	-1.353514
H	6.135009	-1.815686	-2.384709
H	5.159697	-0.527409	-1.703976
H	4.212538	-3.353725	-2.383708
H	3.761877	-1.893021	-3.241970
H	6.443984	-1.595883	0.118297
H	5.865309	-3.180342	-0.359582
H	-2.611729	0.817019	-1.544218
H	-0.931758	1.182190	-1.835727
H	0.089881	-3.496719	1.483717
H	-2.294078	-3.272892	0.977817
H	-3.997173	0.972938	0.425146
H	-4.243791	-0.190470	1.751890
H	-5.528465	0.072898	0.545213
H	3.825074	-1.851666	2.333969

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	1.730230
S2	O9	1.459858
S2	C25	1.795408
S2	O8	1.460748
S2	C29	1.776202
O3	C13	1.419652
O3	C10	1.423256
O4	C14	1.409427
O4	C23	1.405712
O5	C19	1.217912
O6	H52	1.004708
O6	C20	1.296605
O7	C21	1.235523
C10	H30	1.097611
C10	C11	1.531777
C10	C14	1.516623
C11	C12	1.525263
C11	H31	1.089408
C11	H32	1.093625
C12	H33	1.089885
C12	H34	1.092518
C12	C13	1.516891
C13	H35	1.092056
C13	H36	1.097634
C14	H37	1.098944
C14	H38	1.100010
C15	C20	1.391503
C15	C19	1.464881
C15	C21	1.443544
C16	H40	1.092386
C16	H39	1.089576
C16	C18	1.517304
C16	C17	1.516785
C17	H41	1.096964
C17	C19	1.508675
C17	H42	1.090941
C18	C20	1.487032
C18	H44	1.096676
C18	H43	1.091302
C21	C24	1.496565
C22	C25	1.400058
C22	C23	1.505235
C22	C26	1.392394
C23	H46	1.096997
C23	H45	1.091811
C24	C26	1.388997
C24	C27	1.383726
C25	C28	1.385535
C27	H47	1.082033
C27	C28	1.382713
C28	H48	1.080265
C29	H49	1.086794
C29	H51	1.090539
C29	H50	1.088240

Solvation input


CPCM Dielectric	-0.04882005Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10869283	Eh
Nuclear Repulsion	3293.58138043	Eh
Electronic Energy	-5454.69007326	Eh
One Electron Energy	-9517.58516649	Eh
Two Electron Energy	4062.89509323	Eh
Potential Energy	-4315.16755692	Eh
Kinetic Energy	2154.05886409	Eh
Virial Ratio	2.00327281
Dispersion correction	-0.029279192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58542	0.17879	3.76421
y	23.55186	-22.56142	0.99044
z	0.26145	0.65333	0.91478
μ [Debye]			10.16308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10869283	Eh
Final Single Point Energy	-2161.13797202
CPCM Dielectric	-0.04882005	Eh
Nuclear Repulsion	3293.58138043	Eh
Dispersion correction	-0.029279192	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License