tefuryltrione_CONF55_water

Title:	tefuryltrione_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376362
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_CONF55_water
Cl	1.213413	1.013866	1.360705
S	-3.843989	-0.987741	0.213686
O	-1.775273	2.106185	-1.748899
O	-2.528837	2.122966	0.991597
O	1.556324	-2.384723	1.586865
O	4.845379	-0.603004	-1.245699
O	2.436942	-0.362305	-1.867391
O	-4.212464	-2.284751	-0.354438
O	-4.197409	-0.758390	1.612955
C	-1.955780	3.330372	-1.045387
C	-0.937444	4.307099	-1.633602
C	0.176196	3.372675	-2.094934
C	-0.612243	2.165972	-2.570476
C	-1.708787	3.141190	0.440748
C	3.103939	-1.346681	0.157204
C	5.037749	-1.605872	2.232085
C	3.811358	-2.494483	2.311526
C	5.536785	-1.536987	0.800959
C	2.716994	-2.076377	1.364724
C	4.449335	-1.145393	-0.133383
C	2.122805	-0.839307	-0.771050
C	-1.267591	0.076030	0.726456
C	-1.847579	1.099759	1.680597
C	0.659588	-0.851556	-0.458371
C	-2.067120	-0.807626	-0.018049
C	0.102561	0.009147	0.481930
C	-0.169988	-1.655498	-1.214824
C	-1.532510	-1.652403	-0.977599
C	-4.582971	0.270703	-0.793569
H	-2.984541	3.670821	-1.202433
H	-1.365494	4.843339	-2.481995
H	-0.604130	5.049397	-0.907317
H	0.832696	3.106444	-1.263484
H	0.794457	3.799874	-2.883380
H	-0.906639	2.281415	-3.619602
H	-0.058485	1.229058	-2.479947
H	-0.648867	2.933145	0.613784
H	-1.931477	4.085380	0.949326
H	4.796470	-0.601597	2.586483
H	5.824770	-1.991464	2.878443
H	3.398892	-2.525568	3.320722
H	4.082096	-3.524591	2.051800
H	5.911050	-2.516117	0.480439
H	6.365543	-0.835806	0.691973
H	-1.062513	1.510944	2.315244
H	-2.561077	0.627922	2.348347
H	0.244195	-2.309224	-1.970429
H	-2.163416	-2.313537	-1.553178
H	-4.350064	1.251664	-0.393561
H	-5.659722	0.102349	-0.763889
H	-4.223564	0.173929	-1.815346
H	4.035481	-0.399736	-1.796691

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	1.736576
S2	O8	1.463138
S2	C25	1.800946
S2	O9	1.461322
S2	C29	1.773228
O3	C10	1.423427
O3	C13	1.425202
O4	C14	1.418695
O4	C23	1.409179
O5	C19	1.221302
O6	H52	1.000422
O6	C20	1.299340
O7	C21	1.236194
C10	C14	1.518352
C10	C11	1.528725
C10	H30	1.094951
C11	H31	1.091124
C11	H32	1.090685
C11	C12	1.525179
C12	H33	1.092328
C12	H34	1.089217
C12	C13	1.517863
C13	H35	1.095747
C13	H36	1.092086
C14	H37	1.093917
C14	H38	1.095325
C15	C20	1.391060
C15	C19	1.462972
C15	C21	1.442812
C16	H40	1.088973
C16	C17	1.516567
C16	C18	1.517203
C16	H39	1.091962
C17	H42	1.096302
C17	H41	1.090675
C17	C19	1.506280
C18	C20	1.486233
C18	H43	1.096131
C18	H44	1.091042
C21	C24	1.496303
C22	C25	1.405127
C22	C23	1.514857
C22	C26	1.393407
C23	H45	1.090036
C23	H46	1.085173
C24	C27	1.380848
C24	C26	1.391134
C25	C28	1.385710
C27	H47	1.081593
C27	C28	1.383023
C28	H48	1.080015
C29	H51	1.087459
C29	H49	1.084683
C29	H50	1.090237

Solvation input


CPCM Dielectric	-0.05996633Eh
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	-2161.09959290	Eh
Nuclear Repulsion	3471.21457327	Eh
Electronic Energy	-5632.31416617	Eh
One Electron Energy	-9874.08715383	Eh
Two Electron Energy	4241.77298765	Eh
Potential Energy	-4315.15398393	Eh
Kinetic Energy	2154.05439102	Eh
Virial Ratio	2.00327067
Dispersion correction	-0.034909367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79562	-1.28883	4.50679
y	14.79869	-12.69158	2.10712
z	-7.15340	6.08823	-1.06517
μ [Debye]			12.93216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.0995929	Eh
Final Single Point Energy	-2161.13450227
CPCM Dielectric	-0.05996633	Eh
Nuclear Repulsion	3471.21457327	Eh
Dispersion correction	-0.034909367	Eh

Report data

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