tefuryltrione_CONF291_water

Title:	tefuryltrione_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376408
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_CONF291_water
Cl	0.757758	0.164775	1.569165
S	-4.089891	-1.490685	-0.448221
O	-0.779685	4.836166	1.350070
O	-1.745336	1.604936	-0.052629
O	1.452092	-0.149496	-1.679407
O	4.542086	-2.623087	0.840899
O	2.144314	-3.292587	0.880224
O	-4.528006	-2.717705	-1.111857
O	-4.682677	-1.182556	0.852912
C	-0.580694	3.467055	1.001872
C	0.638476	3.439813	0.082300
C	0.578509	4.814141	-0.573427
C	0.065916	5.675529	0.566880
C	-1.853173	2.964442	0.323506
C	2.879855	-1.392732	-0.287107
C	4.994287	0.151574	-1.484829
C	3.616430	0.779985	-1.352242
C	5.312070	-0.700564	-0.269883
C	2.548756	-0.259144	-1.154661
C	4.198579	-1.614932	0.095424
C	1.864951	-2.276354	0.233725
C	-1.579958	-0.647597	0.471103
C	-2.129822	0.675057	0.940958
C	0.408053	-1.998337	0.038647
C	-2.309976	-1.593347	-0.258489
C	-0.219007	-0.902048	0.618641
C	-0.352267	-2.908132	-0.674039
C	-1.712990	-2.710603	-0.820038
C	-4.369898	-0.143369	-1.567138
H	-0.404376	2.899855	1.921177
H	1.554119	3.337428	0.669639
H	0.615947	2.615133	-0.630446
H	-0.120952	4.817341	-1.412131
H	1.544344	5.153834	-0.945845
H	0.896567	6.042284	1.180605
H	-0.505352	6.542192	0.227401
H	-2.720067	3.127757	0.975420
H	-2.028816	3.528982	-0.597174
H	5.035345	-0.462007	-2.387369
H	5.750481	0.928367	-1.592414
H	3.367125	1.389646	-2.221047
H	3.589688	1.437523	-0.473794
H	5.486518	-0.061500	0.604179
H	6.222631	-1.284318	-0.412283
H	-1.719213	0.923691	1.923526
H	-3.213573	0.658964	1.062067
H	0.115790	-3.771794	-1.127108
H	-2.291671	-3.431806	-1.377457
H	-4.027072	0.794176	-1.139355
H	-5.444542	-0.094079	-1.744649
H	-3.849697	-0.343685	-2.501600
H	3.714811	-3.152963	1.043428

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	1.730802
S2	C25	1.792940
S2	O9	1.462630
S2	C29	1.773595
S2	O8	1.462168
O3	C13	1.425818
O3	C10	1.426641
O4	C23	1.414114
O4	C14	1.414695
O5	C19	1.220677
O6	H52	1.003081
O6	C20	1.300041
O7	C21	1.236420
C10	H30	1.094498
C10	C14	1.527090
C10	C11	1.527328
C11	C12	1.523926
C11	H31	1.092635
C11	H32	1.090235
C12	H34	1.089460
C12	C13	1.518236
C12	H33	1.092099
C13	H36	1.092107
C13	H35	1.095969
C14	H38	1.094170
C14	H37	1.096891
C15	C19	1.465366
C15	C21	1.442943
C15	C20	1.390948
C16	C17	1.520187
C16	H40	1.089409
C16	H39	1.092129
C16	C18	1.517636
C17	H41	1.090258
C17	H42	1.097608
C17	C19	1.502916
C18	H43	1.096731
C18	H44	1.090948
C18	C20	1.486398
C21	C24	1.495961
C22	C23	1.507491
C22	C25	1.399884
C22	C26	1.392372
C23	H45	1.093553
C23	H46	1.090616
C24	C27	1.383378
C24	C26	1.389765
C25	C28	1.385637
C27	H47	1.081786
C27	C28	1.382715
C28	H48	1.079686
C29	H51	1.088097
C29	H50	1.090321
C29	H49	1.086056

Solvation input


CPCM Dielectric	-0.06139335Eh
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	-2161.10083693	Eh
Nuclear Repulsion	3395.01361475	Eh
Electronic Energy	-5556.11445168	Eh
One Electron Energy	-9720.44092914	Eh
Two Electron Energy	4164.32647746	Eh
Potential Energy	-4315.14367348	Eh
Kinetic Energy	2154.04283655	Eh
Virial Ratio	2.00327663
Dispersion correction	-0.032210915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.17793	-6.11038	4.06755
y	29.80545	-27.64923	2.15622
z	-10.50844	9.07560	-1.43284
μ [Debye]			12.25538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10083693	Eh
Final Single Point Energy	-2161.13304785
CPCM Dielectric	-0.06139335	Eh
Nuclear Repulsion	3395.01361475	Eh
Dispersion correction	-0.032210915	Eh

Report data

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