tefuryltrione_CONF328_water

Title:	tefuryltrione_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376405
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_CONF328_water
Cl	1.437140	0.747984	1.270048
S	-3.768510	-0.880469	0.223575
O	-2.633133	3.508264	-1.546987
O	-2.120304	2.156337	0.936363
O	1.536836	-2.661110	1.649603
O	4.900107	-1.290439	-1.321476
O	2.518123	-0.858188	-1.900293
O	-4.273446	-2.090959	-0.426736
O	-4.075750	-0.711698	1.643527
C	-1.847172	4.051794	-0.487810
C	-0.824986	4.998870	-1.136181
C	-1.322822	5.131186	-2.572524
C	-1.994964	3.788530	-2.784405
C	-1.151843	2.954526	0.285226
C	3.135857	-1.827645	0.144942
C	5.088503	-2.193233	2.184391
C	3.792805	-2.971147	2.315801
C	5.558734	-2.209398	0.742026
C	2.715459	-2.478441	1.385309
C	4.487185	-1.758285	-0.182820
C	2.184105	-1.270387	-0.783484
C	-1.110226	-0.033578	0.702643
C	-1.594176	1.054732	1.639178
C	0.728333	-1.153706	-0.456709
C	-1.984792	-0.866967	-0.016064
C	0.248268	-0.216135	0.452484
C	-0.168896	-1.919530	-1.173888
C	-1.525978	-1.791437	-0.940069
C	-4.390886	0.506472	-0.685340
H	-2.523516	4.594958	0.180452
H	-0.766241	5.951514	-0.612438
H	0.173738	4.554939	-1.120445
H	-0.521427	5.317785	-3.286261
H	-2.050946	5.939674	-2.661232
H	-2.750912	3.790420	-3.571048
H	-1.254512	3.016983	-3.030271
H	-0.540979	2.362995	-0.410495
H	-0.471820	3.405293	1.020030
H	4.941454	-1.161669	2.512258
H	5.854616	-2.625769	2.826338
H	3.407260	-2.945408	3.335863
H	3.967136	-4.026290	2.072106
H	5.841878	-3.226223	0.444847
H	6.440693	-1.584532	0.592675
H	-0.786257	1.366010	2.304537
H	-2.387906	0.677591	2.276552
H	0.185343	-2.638418	-1.900420
H	-2.210578	-2.417036	-1.493051
H	-4.056890	1.432456	-0.230563
H	-5.479170	0.441297	-0.648655
H	-4.051866	0.440794	-1.717343
H	4.094273	-1.036423	-1.860867

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	1.735325
S2	C25	1.799794
S2	O9	1.462581
S2	O8	1.463950
S2	C29	1.771181
O3	C13	1.420215
O3	C10	1.426540
O4	C14	1.413861
O4	C23	1.408649
O5	C19	1.221627
O6	C20	1.298431
O6	H52	1.002415
O7	C21	1.236422
C10	C11	1.536946
C10	C14	1.511643
C10	H30	1.095008
C11	H31	1.088709
C11	C12	1.525919
C11	H32	1.093056
C12	C13	1.516375
C12	H34	1.091644
C12	H33	1.089254
C13	H36	1.097271
C13	H35	1.090994
C14	H37	1.098677
C14	H38	1.097980
C15	C20	1.392238
C15	C19	1.462457
C15	C21	1.441646
C16	H40	1.089088
C16	C17	1.516988
C16	C18	1.517167
C16	H39	1.092357
C17	H42	1.096862
C17	H41	1.090795
C17	C19	1.506403
C18	C20	1.485618
C18	H43	1.096549
C18	H44	1.091153
C21	C24	1.496552
C22	C25	1.405682
C22	C23	1.515165
C22	C26	1.393346
C23	H45	1.091939
C23	H46	1.085582
C24	C26	1.391450
C24	C27	1.380526
C25	C28	1.385258
C27	H47	1.081727
C27	C28	1.383022
C28	H48	1.079741
C29	H49	1.084353
C29	H51	1.088246
C29	H50	1.090851

Solvation input


CPCM Dielectric	-0.06048092Eh
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	-2161.10364217	Eh
Nuclear Repulsion	3356.95159390	Eh
Electronic Energy	-5518.05523608	Eh
One Electron Energy	-9644.92098616	Eh
Two Electron Energy	4126.86575008	Eh
Potential Energy	-4315.15433935	Eh
Kinetic Energy	2154.05069717	Eh
Virial Ratio	2.00327427
Dispersion correction	-0.030825088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.35274	1.42159	4.77433
y	18.80459	-17.27602	1.52857
z	-7.09674	5.99655	-1.10019
μ [Debye]			13.04545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10364217	Eh
Final Single Point Energy	-2161.13446726
CPCM Dielectric	-0.06048092	Eh
Nuclear Repulsion	3356.9515939	Eh
Dispersion correction	-0.030825088	Eh

Report data

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