tefuryltrione_CONF46_water

Title:	tefuryltrione_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376382
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_CONF46_water
Cl	1.011702	-0.435547	-2.147805
S	-3.985095	-0.863797	0.242010
O	-1.982230	3.200778	0.916010
O	-2.309634	1.616595	-1.521426
O	1.856032	0.527359	1.041312
O	4.507451	-3.097976	-0.270420
O	2.033876	-3.399400	-0.064893
O	-4.545540	-0.950160	-1.105425
O	-4.460015	-1.843114	1.221188
C	-0.879631	2.674819	0.177625
C	0.275040	3.667724	0.356048
C	-0.144349	4.474504	1.579068
C	-1.652491	4.487839	1.421089
C	-1.238079	2.516205	-1.287324
C	3.055068	-1.309818	0.222225
C	5.201444	0.447654	-0.387428
C	4.136813	0.966812	0.559528
C	5.540638	-0.992754	-0.047613
C	2.915669	0.087091	0.622538
C	4.316925	-1.836134	-0.031160
C	1.912308	-2.181523	0.104071
C	-1.403814	-0.557990	-0.894257
C	-1.954512	0.335354	-1.987501
C	0.502852	-1.674890	0.158226
C	-2.192260	-1.038021	0.165777
C	-0.055323	-0.912240	-0.863949
C	-0.304415	-2.100470	1.195311
C	-1.649831	-1.782114	1.201143
C	-4.301262	0.747757	0.903695
H	-0.626500	1.700645	0.608415
H	1.231850	3.163300	0.477596
H	0.356846	4.321442	-0.516909
H	0.283672	5.476117	1.600212
H	0.141909	3.964040	2.500824
H	-2.191177	4.643535	2.357112
H	-1.961066	5.273871	0.721173
H	-1.542947	3.489907	-1.683832
H	-0.342658	2.215327	-1.842506
H	4.847604	0.506029	-1.418925
H	6.097416	1.063105	-0.321342
H	3.816781	1.976082	0.296449
H	4.540171	1.022760	1.576982
H	5.999579	-1.052134	0.946035
H	6.257097	-1.421074	-0.749575
H	-2.850628	-0.107578	-2.412151
H	-1.236274	0.412742	-2.804547
H	0.110036	-2.693268	1.999703
H	-2.265588	-2.139317	2.013257
H	-3.777537	0.859142	1.849997
H	-5.377404	0.810961	1.066528
H	-3.987832	1.504824	0.194477
H	3.622151	-3.560380	-0.216722

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	1.736106
S2	C29	1.770563
S2	O9	1.464036
S2	O8	1.461895
S2	C25	1.802893
O3	C13	1.421393
O3	C10	1.427435
O4	C14	1.418567
O4	C23	1.408870
O5	C19	1.221490
O6	C20	1.298380
O6	H52	1.000228
O7	C21	1.235537
C10	H30	1.094838
C10	C14	1.516482
C10	C11	1.533284
C11	H31	1.088441
C11	H32	1.093661
C11	C12	1.523994
C12	C13	1.516452
C12	H33	1.089439
C12	H34	1.091857
C13	H36	1.096790
C13	H35	1.091129
C14	H38	1.095689
C14	H37	1.094650
C15	C19	1.459807
C15	C20	1.390502
C15	C21	1.442127
C16	H39	1.092061
C16	H40	1.088996
C16	C17	1.516473
C16	C18	1.518322
C17	C19	1.506344
C17	H42	1.095920
C17	H41	1.090989
C18	C20	1.486282
C18	H44	1.090652
C18	H43	1.096125
C21	C24	1.498725
C22	C26	1.394575
C22	C23	1.515425
C22	C25	1.405613
C23	H46	1.090605
C23	H45	1.086066
C24	C26	1.392134
C24	C27	1.381428
C25	C28	1.385600
C27	C28	1.382580
C27	H47	1.081770
C28	H48	1.079944
C29	H49	1.087282
C29	H50	1.090225
C29	H51	1.083688

Solvation input


CPCM Dielectric	-0.05696487Eh
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	-2161.10036850	Eh
Nuclear Repulsion	3441.21563443	Eh
Electronic Energy	-5602.31600293	Eh
One Electron Energy	-9813.38639844	Eh
Two Electron Energy	4211.07039551	Eh
Potential Energy	-4315.15100385	Eh
Kinetic Energy	2154.05063535	Eh
Virial Ratio	2.00327278
Dispersion correction	-0.033837433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78128	-4.39601	5.38528
y	30.14276	-27.65873	2.48403
z	9.67968	-9.08509	0.59459
μ [Debye]			15.14988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1003685	Eh
Final Single Point Energy	-2161.13420593
CPCM Dielectric	-0.05696487	Eh
Nuclear Repulsion	3441.21563443	Eh
Dispersion correction	-0.033837433	Eh

Report data

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