tefuryltrione_CONF607_water

Title:	tefuryltrione_CONF607_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376352
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_CONF607_water
Cl	0.832998	0.080207	-1.795330
S	-4.049872	-1.257770	0.408285
O	-1.248101	4.575458	-0.357508
O	-1.466545	1.839928	-0.943842
O	1.541474	-0.068687	1.656950
O	4.577073	-2.689854	-0.749108
O	2.142222	-3.263975	-0.828537
O	-4.467312	-2.250784	1.396887
O	-4.405301	0.135861	0.671102
C	-1.205970	3.590424	0.671718
C	0.278960	3.334652	0.955043
C	0.972750	3.801530	-0.318779
C	0.066695	4.940931	-0.754467
C	-2.000733	2.371384	0.250092
C	2.930172	-1.345018	0.266340
C	4.881313	0.712521	0.399033
C	3.732385	0.797113	1.385363
C	5.367994	-0.721982	0.284805
C	2.634658	-0.202830	1.127142
C	4.246387	-1.624065	-0.084219
C	1.890789	-2.218244	-0.220327
C	-1.524119	-0.555651	-0.615557
C	-2.065978	0.642795	-1.370822
C	0.442006	-1.888083	-0.035797
C	-2.272428	-1.411980	0.202450
C	-0.164431	-0.846710	-0.725759
C	-0.334833	-2.708962	0.762289
C	-1.692021	-2.476811	0.877285
C	-4.708452	-1.753333	-1.162931
H	-1.702731	3.979016	1.568406
H	0.602228	3.941873	1.802403
H	0.483195	2.294715	1.206259
H	0.996608	3.009293	-1.067736
H	1.996793	4.133993	-0.149992
H	0.364730	5.878518	-0.266959
H	0.073914	5.112044	-1.834263
H	-1.968585	1.644809	1.071358
H	-3.052754	2.648849	0.103960
H	4.561834	1.068492	-0.582992
H	5.699648	1.355169	0.720987
H	3.285148	1.793406	1.396903
H	4.098894	0.610420	2.401170
H	5.774564	-1.064815	1.243326
H	6.166381	-0.824838	-0.451181
H	-3.151620	0.713510	-1.305772
H	-1.829360	0.522914	-2.429957
H	0.116656	-3.532808	1.298415
H	-2.284856	-3.134017	1.496160
H	-4.365490	-1.088709	-1.952502
H	-5.795192	-1.703900	-1.087471
H	-4.398164	-2.775081	-1.373455
H	3.743774	-3.214849	-0.926285

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	1.731480
S2	O9	1.462057
S2	C25	1.795955
S2	O8	1.462076
S2	C29	1.774269
O3	C10	1.425262
O3	C13	1.421209
O4	C23	1.405261
O4	C14	1.411836
O5	C19	1.222187
O6	C20	1.298975
O6	H52	1.000699
O7	C21	1.235593
C10	C11	1.533202
C10	H30	1.096278
C10	C14	1.515083
C11	H31	1.091439
C11	H32	1.089170
C11	C12	1.523792
C12	H34	1.089810
C12	H33	1.090479
C12	C13	1.519538
C13	H36	1.093294
C13	H35	1.097979
C14	H37	1.097006
C14	H38	1.097766
C15	C19	1.460446
C15	C20	1.390389
C15	C21	1.442111
C16	H40	1.089185
C16	H39	1.092316
C16	C17	1.516588
C16	C18	1.519113
C17	H41	1.092133
C17	H42	1.095923
C17	C19	1.507172
C18	H43	1.096173
C18	C20	1.485912
C18	H44	1.090723
C21	C24	1.497341
C22	C25	1.400857
C22	C26	1.394852
C22	C23	1.516677
C23	H45	1.089886
C23	H46	1.091845
C24	C26	1.388622
C24	C27	1.383569
C25	C28	1.387854
C27	C28	1.381694
C27	H47	1.081663
C28	H48	1.079990
C29	H49	1.087552
C29	H50	1.090478
C29	H51	1.088379

Solvation input


CPCM Dielectric	-0.06389766Eh
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	-2161.10240144	Eh
Nuclear Repulsion	3434.84773424	Eh
Electronic Energy	-5595.95013569	Eh
One Electron Energy	-9800.98753196	Eh
Two Electron Energy	4205.03739627	Eh
Potential Energy	-4315.13481743	Eh
Kinetic Energy	2154.03241598	Eh
Virial Ratio	2.00328221
Dispersion correction	-0.033526105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06819	-4.58527	3.48292
y	20.60204	-21.46976	-0.86771
z	3.85132	-4.97569	-1.12437
μ [Debye]			9.56062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10240144	Eh
Final Single Point Energy	-2161.13592755
CPCM Dielectric	-0.06389766	Eh
Nuclear Repulsion	3434.84773424	Eh
Dispersion correction	-0.033526105	Eh

Report data

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