tefuryltrione_CONF559_water

Title:	tefuryltrione_CONF559_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376359
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_water
Cl	1.252366	0.719133	-0.571759
S	-3.881150	-1.237709	-0.210696
O	-2.394840	5.480932	-0.050193
O	-1.699468	1.944360	-0.136317
O	1.786397	-2.317471	-1.842785
O	4.650289	-1.836165	1.844289
O	2.204713	-1.696358	2.196415
O	-4.154124	-1.025990	-1.631904
O	-4.474227	-2.416489	0.419447
C	-2.086777	4.189410	0.467025
C	-0.779422	4.331380	1.251234
C	-0.733565	5.824220	1.556432
C	-1.371837	6.401695	0.308414
C	-1.999830	3.208787	-0.685676
C	3.121210	-1.947633	0.053876
C	5.338578	-1.596157	-1.703942
C	4.124424	-2.323302	-2.250699
C	5.622593	-2.056107	-0.285964
C	2.906108	-2.185240	-1.373268
C	4.415201	-1.940160	0.572408
C	2.026600	-1.759866	0.972809
C	-1.233157	-0.333247	-0.413076
C	-1.675373	0.925863	-1.106758
C	0.600759	-1.632637	0.534823
C	-2.105877	-1.330107	0.038165
C	0.117731	-0.506587	-0.120992
C	-0.295579	-2.602929	0.949988
C	-1.648373	-2.456525	0.703047
C	-4.416046	0.172566	0.722326
H	-2.901447	3.882131	1.134337
H	-0.764966	3.709406	2.144928
H	0.075786	4.044691	0.633115
H	0.275975	6.198489	1.722354
H	-1.331346	6.060334	2.439252
H	-1.823721	7.383140	0.462006
H	-0.634430	6.493029	-0.498201
H	-2.948486	3.175191	-1.238698
H	-1.215553	3.522979	-1.389206
H	6.206934	-1.786638	-2.333739
H	5.166369	-0.517394	-1.713316
H	4.341190	-3.395588	-2.328471
H	3.867375	-1.983067	-3.254867
H	6.437758	-1.493573	0.172033
H	5.927868	-3.109604	-0.281668
H	-2.651492	0.811375	-1.582568
H	-0.976044	1.163448	-1.916907
H	0.059989	-3.479974	1.474252
H	-2.331230	-3.219384	1.047345
H	-4.005736	1.094432	0.321456
H	-4.115056	0.046009	1.760748
H	-5.504489	0.195188	0.652572
H	3.764925	-1.787631	2.316657

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	1.730022
S2	C25	1.795011
S2	O8	1.462591
S2	C29	1.773561
S2	O9	1.462307
O3	C13	1.422300
O3	C10	1.424937
O4	C14	1.410953
O4	C23	1.407008
O5	C19	1.221345
O6	H52	1.004667
O6	C20	1.297599
O7	C21	1.238131
C10	H30	1.097002
C10	C11	1.531116
C10	C14	1.515883
C11	C12	1.524408
C11	H31	1.088921
C11	H32	1.093454
C12	H33	1.089394
C12	H34	1.092000
C12	C13	1.516053
C13	H35	1.091340
C13	H36	1.096694
C14	H37	1.098595
C14	H38	1.099437
C15	C20	1.394039
C15	C19	1.462691
C15	C21	1.441480
C16	H40	1.092462
C16	H39	1.089481
C16	C17	1.517186
C16	C18	1.517524
C17	H41	1.096738
C17	C19	1.507727
C17	H42	1.090957
C18	H44	1.096844
C18	C20	1.485948
C18	H43	1.091192
C21	C24	1.497011
C22	C25	1.399639
C22	C23	1.504030
C22	C26	1.392932
C23	H46	1.096289
C23	H45	1.091930
C24	C26	1.389747
C24	C27	1.384648
C25	C28	1.385711
C27	H47	1.081892
C27	C28	1.382919
C28	H48	1.080180
C29	H49	1.085766
C29	H50	1.088546
C29	H51	1.090910

Solvation input


CPCM Dielectric	-0.06116241Eh
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	-2161.10448304	Eh
Nuclear Repulsion	3294.37981722	Eh
Electronic Energy	-5455.48430027	Eh
One Electron Energy	-9519.24979703	Eh
Two Electron Energy	4063.76549676	Eh
Potential Energy	-4315.14539460	Eh
Kinetic Energy	2154.04091156	Eh
Virial Ratio	2.00327922
Dispersion correction	-0.029338003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.95594	0.13848	4.09441
y	23.83958	-22.66357	1.17601
z	1.10487	-0.12891	0.97596
μ [Debye]			11.10847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10448304	Eh
Final Single Point Energy	-2161.13382105
CPCM Dielectric	-0.06116241	Eh
Nuclear Repulsion	3294.37981722	Eh
Dispersion correction	-0.029338003	Eh

Report data

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