tefuryltrione_CONF14_gas

Title:	tefuryltrione_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376623
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_CONF14_gas
Cl	0.670919	-0.803335	2.286856
S	-3.943296	-0.859217	-0.827923
O	-1.804190	3.432510	-0.536452
O	-2.343103	1.383844	1.402278
O	1.623970	0.587462	-0.697090
O	4.534825	-2.935196	0.389475
O	2.140440	-3.417341	0.144423
O	-4.279645	-1.672088	-1.987824
O	-4.720530	-1.003843	0.392044
C	-1.335822	3.463225	0.798857
C	-0.007488	4.249556	0.781979
C	0.077175	4.778466	-0.649288
C	-0.728565	3.729475	-1.399452
C	-1.115406	2.064862	1.337854
C	2.971744	-1.236613	-0.067260
C	5.041084	0.659701	0.469987
C	3.931859	1.082331	-0.476369
C	5.444421	-0.777329	0.190870
C	2.726027	0.167850	-0.417537
C	4.262160	-1.687738	0.170897
C	1.902821	-2.217220	-0.005452
C	-1.563338	-0.800861	0.722623
C	-2.246549	0.035746	1.787472
C	0.469588	-1.827857	-0.160360
C	-2.197895	-1.173585	-0.473237
C	-0.225170	-1.166163	0.843948
C	-0.199914	-2.204050	-1.306800
C	-1.534613	-1.878568	-1.463206
C	-3.977224	0.844675	-1.341434
H	-2.097496	3.968557	1.401320
H	0.014124	5.039415	1.531657
H	0.835464	3.583957	0.988596
H	1.100926	4.871419	-1.011063
H	-0.399293	5.756686	-0.733649
H	-1.134966	4.080811	-2.349110
H	-0.112107	2.842259	-1.597990
H	-0.395711	1.549422	0.688795
H	-0.658420	2.133897	2.336730
H	5.905428	1.315772	0.364877
H	4.702227	0.750820	1.504732
H	4.300450	1.071943	-1.508879
H	3.594435	2.100381	-0.280120
H	6.160006	-1.151208	0.925301
H	5.940957	-0.852514	-0.783742
H	-1.711301	-0.064090	2.735707
H	-3.260599	-0.316695	1.949252
H	0.319070	-2.747676	-2.084638
H	-2.060971	-2.183659	-2.355693
H	-3.360144	0.962137	-2.228531
H	-3.619328	1.491393	-0.547389
H	-5.016345	1.068722	-1.581636
H	3.660590	-3.440190	0.326979

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	1.736837
S2	C25	1.808606
S2	C29	1.779914
S2	O8	1.455768
S2	O9	1.453729
O3	C13	1.410647
O3	C10	1.415402
O4	C14	1.405410
O4	C23	1.405370
O5	C19	1.211922
O6	C20	1.295482
O6	H52	1.011539
O7	C21	1.232565
C10	C14	1.514767
C10	H30	1.094746
C10	C11	1.543720
C11	H32	1.093746
C11	H31	1.089202
C11	C12	1.528214
C12	H33	1.089765
C12	H34	1.091354
C12	C13	1.520640
C13	H36	1.098449
C13	H35	1.091077
C14	H37	1.097687
C14	H38	1.100616
C15	C19	1.468192
C15	C20	1.387590
C15	C21	1.451898
C16	H39	1.090215
C16	H40	1.092623
C16	C17	1.518086
C16	C18	1.518434
C17	C19	1.514519
C17	H42	1.090318
C17	H41	1.096378
C18	C20	1.492308
C18	H43	1.091438
C18	H44	1.096389
C21	C24	1.493237
C22	C25	1.404161
C22	C26	1.392429
C22	C23	1.516770
C23	H45	1.093438
C23	H46	1.085673
C24	C26	1.388943
C24	C27	1.379884
C25	C28	1.384551
C27	C28	1.382687
C27	H47	1.081622
C28	H48	1.080123
C29	H49	1.086980
C29	H50	1.084823
C29	H51	1.089801

Total SCF energy

	Value	Units
Total Energy	-2161.07311526	Eh
Nuclear Repulsion	3440.02854181	Eh
Electronic Energy	-5601.10165706	Eh
One Electron Energy	-9809.84735522	Eh
Two Electron Energy	4208.74569816	Eh
Potential Energy	-4315.21170786	Eh
Kinetic Energy	2154.13859260	Eh
Virial Ratio	2.00321916
Dispersion correction	-0.033211553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29812	-8.56806	3.73006
y	31.30721	-29.61889	1.68831
z	-6.60191	6.47832	-0.12358
μ [Debye]			10.41175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07311526	Eh
Final Single Point Energy	-2161.10632681
Nuclear Repulsion	3440.02854181	Eh
Dispersion correction	-0.033211553	Eh

Report data

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