tefuryltrione_CONF78_gas

Title:	tefuryltrione_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376567
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_CONF78_gas
Cl	1.209986	-0.340231	-2.115719
S	-3.678957	-0.425896	0.551362
O	-1.487106	3.765138	1.233752
O	-1.718376	1.927972	-0.939387
O	1.866873	-0.018013	1.192694
O	4.529060	-3.457759	-0.570533
O	2.072072	-3.682139	-0.667203
O	-4.316956	0.173357	-0.607800
O	-4.343971	-1.519581	1.244722
C	-0.706977	3.840145	0.051827
C	-1.452802	4.788871	-0.902010
C	-2.867199	4.814859	-0.332228
C	-2.587977	4.645261	1.151850
C	-0.485477	2.450071	-0.507952
C	3.093297	-1.744146	0.168695
C	5.371243	-0.032220	0.278732
C	4.216850	0.290925	1.209620
C	5.607640	-1.532417	0.243934
C	2.945862	-0.456682	0.861969
C	4.351033	-2.275625	-0.066217
C	1.944793	-2.532951	-0.241843
C	-1.189531	-0.432678	-0.829144
C	-1.631861	0.741364	-1.679499
C	0.555067	-1.994910	-0.134010
C	-2.014874	-1.011502	0.147037
C	0.092657	-0.963151	-0.941969
C	-0.311918	-2.582686	0.765318
C	-1.595007	-2.088340	0.910409
C	-3.349529	0.848528	1.752894
H	0.284772	4.242752	0.297055
H	-1.009617	5.786180	-0.862175
H	-1.416530	4.457176	-1.939162
H	-3.452874	3.978434	-0.714054
H	-3.402470	5.737854	-0.554988
H	-2.347930	5.611956	1.615707
H	-3.423938	4.211674	1.704974
H	0.223763	2.524622	-1.345224
H	-0.017315	1.811328	0.252981
H	5.148366	0.326378	-0.729189
H	6.277783	0.481036	0.600674
H	3.987822	1.356854	1.221741
H	4.482100	0.022586	2.239020
H	5.976167	-1.882267	1.215506
H	6.367980	-1.810929	-0.487893
H	-2.621732	0.551981	-2.083911
H	-0.949014	0.857818	-2.525512
H	0.018992	-3.414765	1.371835
H	-2.268890	-2.545555	1.620294
H	-4.320663	1.226981	2.072061
H	-2.759401	1.645796	1.310790
H	-2.828539	0.413993	2.602687
H	3.614732	-3.856171	-0.712955

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	1.736129
S2	C29	1.782234
S2	O9	1.455726
S2	O8	1.452516
S2	C25	1.809858
O3	C10	1.418159
O3	C13	1.411822
O4	C14	1.406685
O4	C23	1.401174
O5	C19	1.210796
O6	C20	1.297486
O6	H52	1.007478
O7	C21	1.231976
C10	C14	1.514833
C10	C11	1.538227
C10	H30	1.098087
C11	C12	1.525072
C11	H31	1.092074
C11	H32	1.089505
C12	C13	1.519610
C12	H33	1.090144
C12	H34	1.089980
C13	H35	1.098765
C13	H36	1.092142
C14	H37	1.099820
C14	H38	1.098266
C15	C20	1.385479
C15	C21	1.452521
C15	C19	1.469670
C16	H40	1.090364
C16	H39	1.092782
C16	C17	1.517761
C16	C18	1.519107
C17	H41	1.090324
C17	H42	1.096370
C17	C19	1.514988
C18	C20	1.492519
C18	H43	1.096430
C18	H44	1.091447
C21	C24	1.494140
C22	C23	1.515630
C22	C25	1.403267
C22	C26	1.392170
C23	H46	1.093426
C23	H45	1.085937
C24	C26	1.389657
C24	C27	1.380556
C25	C28	1.385137
C27	H47	1.081536
C27	C28	1.382659
C28	H48	1.080324
C29	H50	1.085976
C29	H51	1.087382
C29	H49	1.090044

Total SCF energy

	Value	Units
Total Energy	-2161.07193866	Eh
Nuclear Repulsion	3410.52728387	Eh
Electronic Energy	-5571.59922252	Eh
One Electron Energy	-9751.10031409	Eh
Two Electron Energy	4179.50109156	Eh
Potential Energy	-4315.20022967	Eh
Kinetic Energy	2154.12829102	Eh
Virial Ratio	2.00322341
Dispersion correction	-0.032963154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.82969	-0.70265	3.12704
y	29.34705	-28.24033	1.10671
z	9.26874	-8.85758	0.41116
μ [Debye]			8.49594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07193866	Eh
Final Single Point Energy	-2161.10490181
Nuclear Repulsion	3410.52728387	Eh
Dispersion correction	-0.032963154	Eh

Report data

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