tefuryltrione_CONF9_water

Title:	tefuryltrione_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376331
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_CONF9_water
Cl	0.921511	-0.748586	2.097319
S	-3.934480	-0.770681	-0.595145
O	-1.966850	3.629916	-0.435746
O	-2.167698	1.480354	1.400318
O	1.731321	0.566361	-1.004745
O	4.581715	-2.963634	0.135008
O	2.146267	-3.432680	-0.289065
O	-4.437440	-1.740433	-1.568146
O	-4.593905	-0.734932	0.709080
C	-1.260072	3.611511	0.792233
C	0.032191	4.370698	0.499456
C	0.306206	4.046336	-0.976861
C	-1.021315	3.461953	-1.484716
C	-0.958783	2.199934	1.261113
C	3.011534	-1.250552	-0.260701
C	4.927062	0.580723	0.745196
C	3.897938	1.133871	-0.220913
C	5.427639	-0.766964	0.256305
C	2.780314	0.168821	-0.518977
C	4.292886	-1.699889	0.029641
C	1.937965	-2.216308	-0.303332
C	-1.425756	-0.715869	0.726722
C	-1.988375	0.151476	1.834837
C	0.505904	-1.782147	-0.331357
C	-2.173951	-1.097002	-0.399389
C	-0.086083	-1.102221	0.729218
C	-0.270451	-2.142465	-1.415986
C	-1.610196	-1.804406	-1.449750
C	-4.013429	0.835733	-1.339623
H	-1.884113	4.115704	1.534738
H	-0.124029	5.439875	0.643016
H	0.849775	4.070901	1.155714
H	1.114597	3.324665	-1.087704
H	0.591121	4.938915	-1.532014
H	-1.404944	3.975115	-2.367355
H	-0.911194	2.402261	-1.741321
H	-0.281422	1.704127	0.553617
H	-0.434327	2.257159	2.223071
H	5.762712	1.272436	0.842028
H	4.487172	0.468556	1.738738
H	4.375372	1.375276	-1.177628
H	3.455142	2.061521	0.146736
H	6.124393	-1.222658	0.961284
H	5.967293	-0.653292	-0.690972
H	-1.336957	0.115380	2.709647
H	-2.956064	-0.217740	2.156186
H	0.168464	-2.681104	-2.244974
H	-2.200891	-2.100978	-2.304031
H	-5.066187	1.048198	-1.529779
H	-3.463077	0.824724	-2.278231
H	-3.600333	1.576799	-0.663389
H	3.753977	-3.489747	-0.046513

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	1.735513
S2	O9	1.461890
S2	C25	1.801185
S2	O8	1.462914
S2	C29	1.772300
O3	C13	1.422177
O3	C10	1.416971
O4	C14	1.413736
O4	C23	1.409567
O5	C19	1.222454
O6	H52	0.997444
O6	C20	1.300606
O7	C21	1.234161
C10	C14	1.517621
C10	H30	1.093138
C10	C11	1.527098
C11	H32	1.090411
C11	C12	1.536166
C11	H31	1.090025
C12	H34	1.089068
C12	H33	1.089308
C12	C13	1.536793
C13	H36	1.095865
C13	H35	1.090669
C14	H38	1.097129
C14	H37	1.097813
C15	C19	1.461092
C15	C21	1.444663
C15	C20	1.388548
C16	H40	1.092342
C16	H39	1.089107
C16	C17	1.516059
C16	C18	1.518503
C17	C19	1.506402
C17	H42	1.091682
C17	H41	1.096140
C18	H43	1.090926
C18	C20	1.486402
C18	H44	1.096121
C21	C24	1.496690
C22	C26	1.394273
C22	C23	1.515502
C22	C25	1.404701
C23	H45	1.091302
C23	H46	1.084439
C24	C26	1.391965
C24	C27	1.381657
C25	C28	1.386181
C27	C28	1.382151
C27	H47	1.081665
C28	H48	1.080126
C29	H49	1.090688
C29	H50	1.088115
C29	H51	1.084951

Solvation input


CPCM Dielectric	-0.05730541Eh
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	-2161.10153983	Eh
Nuclear Repulsion	3459.38899827	Eh
Electronic Energy	-5620.49053810	Eh
One Electron Energy	-9849.18232065	Eh
Two Electron Energy	4228.69178255	Eh
Potential Energy	-4315.14845210	Eh
Kinetic Energy	2154.04691227	Eh
Virial Ratio	2.00327506
Dispersion correction	-0.034426692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.34915	-5.83918	5.50997
y	29.67767	-27.71964	1.95803
z	-6.24426	6.03226	-0.21200
μ [Debye]			14.87301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10153983	Eh
Final Single Point Energy	-2161.13596652
CPCM Dielectric	-0.05730541	Eh
Nuclear Repulsion	3459.38899827	Eh
Dispersion correction	-0.034426692	Eh

Report data

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