tefuryltrione_CONF122_water

Title:	tefuryltrione_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376433
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_CONF122_water
Cl	0.963173	-0.818956	2.045018
S	-3.954717	-0.826119	-0.517930
O	-1.896212	3.562782	-0.483450
O	-2.067649	1.469063	1.396251
O	1.806778	0.572944	-0.975487
O	4.554275	-3.091792	-0.043664
O	2.113776	-3.472705	-0.488091
O	-4.456865	-1.731539	-1.551519
O	-4.572616	-0.920460	0.803324
C	-1.084663	3.532313	0.680882
C	0.230757	4.245582	0.309783
C	-0.040060	4.830071	-1.082954
C	-1.553383	4.736390	-1.199089
C	-0.840878	2.104000	1.094352
C	3.025563	-1.318608	-0.317189
C	4.973787	0.390999	0.818450
C	3.967654	1.035052	-0.114866
C	5.449648	-0.928335	0.235920
C	2.833287	0.119119	-0.492407
C	4.295839	-1.817583	-0.058978
C	1.930069	-2.253565	-0.416408
C	-1.405079	-0.750381	0.715856
C	-1.930485	0.133395	1.829370
C	0.504094	-1.798183	-0.401187
C	-2.180728	-1.118111	-0.395163
C	-0.065752	-1.139218	0.684976
C	-0.297335	-2.132717	-1.476678
C	-1.639394	-1.801822	-1.472237
C	-4.115521	0.830771	-1.122353
H	-1.588025	4.072416	1.494010
H	0.466534	5.018585	1.039488
H	1.072012	3.549072	0.290471
H	0.437778	4.226400	-1.855280
H	0.318324	5.852661	-1.191703
H	-2.034886	5.617596	-0.755965
H	-1.913056	4.635774	-2.223596
H	-0.316063	1.588895	0.281272
H	-0.180026	2.102768	1.969903
H	5.823124	1.054738	0.973676
H	4.519767	0.215794	1.796270
H	4.461539	1.333524	-1.046389
H	3.540410	1.943631	0.313361
H	6.133929	-1.448092	0.907936
H	5.995315	-0.758505	-0.699381
H	-1.273732	0.075235	2.699272
H	-2.910409	-0.195911	2.158045
H	0.122306	-2.653475	-2.326701
H	-2.247881	-2.084999	-2.318231
H	-3.547820	0.937503	-2.044371
H	-3.763772	1.532734	-0.374554
H	-5.175420	0.994265	-1.318745
H	3.711569	-3.582664	-0.259304

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	1.735214
S2	C25	1.802046
S2	C29	1.771008
S2	O8	1.462957
S2	O9	1.461647
O3	C13	1.416696
O3	C10	1.419581
O4	C14	1.413950
O4	C23	1.410821
O5	C19	1.221902
O6	H52	0.998804
O6	C20	1.300243
O7	C21	1.234985
C10	C14	1.506807
C10	H30	1.098299
C10	C11	1.541686
C11	C12	1.534498
C11	H31	1.088850
C11	H32	1.092341
C12	H33	1.090521
C12	H34	1.089016
C12	C13	1.520661
C13	H36	1.090460
C13	H35	1.097601
C14	H37	1.096295
C14	H38	1.096958
C15	C19	1.461072
C15	C21	1.443640
C15	C20	1.388974
C16	H40	1.092228
C16	H39	1.089044
C16	C17	1.515977
C16	C18	1.518693
C17	C19	1.506074
C17	H41	1.095784
C17	H42	1.091527
C18	H43	1.090868
C18	C20	1.486271
C18	H44	1.096076
C21	C24	1.497000
C22	C25	1.404001
C22	C26	1.394971
C22	C23	1.515594
C23	H46	1.084768
C23	H45	1.091529
C24	C27	1.382347
C24	C26	1.392375
C25	C28	1.385854
C27	C28	1.382257
C27	H47	1.081585
C28	H48	1.079885
C29	H49	1.088023
C29	H50	1.084289
C29	H51	1.090269

Solvation input


CPCM Dielectric	-0.05719306Eh
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	-2161.10148193	Eh
Nuclear Repulsion	3422.85582755	Eh
Electronic Energy	-5583.95730948	Eh
One Electron Energy	-9776.69714070	Eh
Two Electron Energy	4192.73983122	Eh
Potential Energy	-4315.16253377	Eh
Kinetic Energy	2154.06105185	Eh
Virial Ratio	2.00326845
Dispersion correction	-0.032670990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.06971	-4.93643	5.13328
y	32.81680	-30.25493	2.56187
z	-5.34868	5.28366	-0.06502
μ [Debye]			14.58336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10148193	Eh
Final Single Point Energy	-2161.13415292
CPCM Dielectric	-0.05719306	Eh
Nuclear Repulsion	3422.85582755	Eh
Dispersion correction	-0.032670990	Eh

Report data

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