tefuryltrione_CONF461_gas

Title:	tefuryltrione_CONF461_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376587
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_CONF461_gas
Cl	0.796235	0.073346	-1.648708
S	-4.121430	-1.452977	0.304482
O	-0.940456	5.078540	-0.568144
O	-1.729212	1.577148	-0.426620
O	1.348095	-0.063830	1.631972
O	4.562123	-2.689894	-0.534355
O	2.190822	-3.399920	-0.598303
O	-4.724148	-1.135834	-0.980229
O	-4.581002	-2.611953	1.051902
C	-1.031932	3.780231	-0.006579
C	0.385031	3.384803	0.412529
C	1.037546	4.743392	0.641451
C	0.375634	5.577902	-0.445766
C	-1.650803	2.843360	-1.028807
C	2.834341	-1.356889	0.351510
C	4.689012	0.787160	0.463917
C	3.536678	0.833140	1.450443
C	5.243330	-0.625061	0.375502
C	2.456663	-0.190846	1.163391
C	4.162643	-1.602395	0.052341
C	1.852572	-2.316608	-0.117304
C	-1.580559	-0.727735	-0.646292
C	-2.117900	0.530158	-1.279617
C	0.387524	-2.037162	-0.045939
C	-2.343900	-1.625215	0.104002
C	-0.210272	-0.968858	-0.700891
C	-0.413066	-2.928096	0.648433
C	-1.775695	-2.721109	0.733842
C	-4.265673	-0.030844	1.378868
H	-1.685389	3.820628	0.875814
H	0.397937	2.728994	1.281253
H	0.888850	2.851618	-0.398408
H	2.124411	4.723700	0.554437
H	0.790951	5.131546	1.632348
H	0.331290	6.642669	-0.206411
H	0.918621	5.474500	-1.394496
H	-2.640415	3.208661	-1.337167
H	-1.018077	2.812735	-1.928373
H	4.346887	1.105139	-0.524062
H	5.476019	1.480350	0.762084
H	3.064341	1.816338	1.478387
H	3.905162	0.642490	2.464969
H	5.699046	-0.917839	1.328550
H	6.027658	-0.710791	-0.378579
H	-3.199321	0.496660	-1.416654
H	-1.685312	0.646669	-2.280729
H	0.034381	-3.781954	1.138635
H	-2.395200	-3.409874	1.289606
H	-3.776255	0.837269	0.944151
H	-3.815481	-0.267734	2.339992
H	-5.330923	0.160343	1.505052
H	3.747023	-3.262177	-0.674763

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	1.731359
S2	O8	1.454074
S2	C25	1.797073
S2	C29	1.788176
S2	O9	1.453640
O3	C13	1.412951
O3	C10	1.417508
O4	C14	1.404304
O4	C23	1.405301
O5	C19	1.210217
O6	C20	1.298634
O6	H52	1.005788
O7	C21	1.232614
C10	C11	1.529640
C10	H30	1.098752
C10	C14	1.518446
C11	C12	1.524449
C11	H32	1.093498
C11	H31	1.088546
C12	H33	1.090520
C12	H34	1.092405
C12	C13	1.522030
C13	H35	1.092239
C13	H36	1.098005
C14	H38	1.100227
C14	H37	1.099028
C15	C20	1.383532
C15	C19	1.470186
C15	C21	1.450764
C16	H40	1.090319
C16	H39	1.092823
C16	C17	1.517637
C16	C18	1.519689
C17	H41	1.091129
C17	H42	1.096080
C17	C19	1.515711
C18	C20	1.492481
C18	H43	1.096219
C18	H44	1.091402
C21	C24	1.493167
C22	C26	1.392411
C22	C25	1.396818
C22	C23	1.507359
C23	H45	1.090584
C23	H46	1.096783
C24	C26	1.388379
C24	C27	1.384507
C25	C28	1.385835
C27	C28	1.380904
C27	H47	1.081471
C28	H48	1.080304
C29	H50	1.087451
C29	H51	1.089602
C29	H49	1.087258

Total SCF energy

	Value	Units
Total Energy	-2161.06972792	Eh
Nuclear Repulsion	3398.40381283	Eh
Electronic Energy	-5559.47354075	Eh
One Electron Energy	-9726.15763072	Eh
Two Electron Energy	4166.68408998	Eh
Potential Energy	-4315.20958164	Eh
Kinetic Energy	2154.13985372	Eh
Virial Ratio	2.00321700
Dispersion correction	-0.032100967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.11419	-8.28542	2.82877
y	30.09502	-28.79936	1.29566
z	9.10427	-8.24803	0.85625
μ [Debye]			8.20250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06972792	Eh
Final Single Point Energy	-2161.10182888
Nuclear Repulsion	3398.40381283	Eh
Dispersion correction	-0.032100967	Eh

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