tefuryltrione_CONF240_gas

Title:	tefuryltrione_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376610
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_CONF240_gas
Cl	1.681431	-0.297876	-1.822885
S	-3.380650	-0.251433	0.483176
O	-2.777254	4.054637	0.807945
O	-1.314362	2.022094	-0.610925
O	2.393948	-0.429511	1.469792
O	4.485371	-4.037875	-0.675980
O	2.026964	-3.882241	-0.734397
O	-3.861406	0.456683	-0.692645
O	-4.153121	-1.375706	0.992512
C	-1.969399	4.306601	-0.327045
C	-2.586743	5.525751	-1.043713
C	-3.677734	5.994909	-0.082497
C	-4.017693	4.702444	0.642979
C	-1.911301	3.112631	-1.258785
C	3.333196	-2.207208	0.252612
C	5.824726	-1.375825	1.420855
C	4.752095	-0.324826	1.181369
C	5.852290	-2.381234	0.281746
C	3.385699	-0.948104	1.013127
C	4.492680	-2.898917	-0.052695
C	2.078608	-2.772906	-0.198030
C	-0.783394	-0.287893	-0.664280
C	-1.115633	0.936438	-1.477709
C	0.779103	-2.053932	-0.031009
C	-1.710097	-0.875206	0.208512
C	0.458341	-0.912063	-0.756436
C	-0.174057	-2.618452	0.793114
C	-1.415096	-2.026031	0.920420
C	-3.168925	0.893335	1.831085
H	-0.959013	4.521459	0.035303
H	-1.846996	6.296881	-1.254526
H	-3.024658	5.232538	-2.001740
H	-4.533769	6.438264	-0.590505
H	-3.287101	6.732186	0.621145
H	-4.461638	4.855480	1.627918
H	-4.715674	4.094068	0.051052
H	-2.921856	2.852252	-1.605455
H	-1.330645	3.405545	-2.148396
H	6.803535	-0.906173	1.522299
H	5.629084	-1.893488	2.363255
H	4.974905	0.232012	0.263297
H	4.706971	0.401484	1.992278
H	6.509392	-3.224762	0.499713
H	6.249051	-1.911639	-0.626283
H	-2.009675	0.733312	-2.074065
H	-0.307739	1.155503	-2.181118
H	0.051226	-3.523850	1.339981
H	-2.161316	-2.476866	1.558334
H	-2.566763	1.740011	1.520775
H	-2.712476	0.369469	2.667725
H	-4.167497	1.229187	2.109773
H	3.519095	-4.268026	-0.850217

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	1.735076
S2	O8	1.454342
S2	C25	1.804240
S2	C29	1.781061
S2	O9	1.456065
O3	C13	1.409098
O3	C10	1.415739
O4	C23	1.403373
O4	C14	1.401902
O5	C19	1.208740
O6	C20	1.298369
O6	H52	1.008473
O7	C21	1.233281
C10	C14	1.515612
C10	C11	1.543066
C10	H30	1.094687
C11	C12	1.527844
C11	H32	1.093416
C11	H31	1.089178
C12	C13	1.520642
C12	H34	1.091459
C12	H33	1.089693
C13	H35	1.091152
C13	H36	1.098943
C14	H38	1.101984
C14	H37	1.099636
C15	C21	1.448131
C15	C20	1.384224
C15	C19	1.471898
C16	H40	1.092872
C16	C17	1.520687
C16	H39	1.090381
C16	C18	1.519597
C17	C19	1.511231
C17	H42	1.089558
C17	H41	1.096617
C18	H43	1.091253
C18	H44	1.096565
C18	C20	1.492778
C21	C24	1.494501
C22	C23	1.506996
C22	C26	1.392834
C22	C25	1.401956
C23	H46	1.093374
C23	H45	1.093715
C24	C27	1.380716
C24	C26	1.390323
C25	C28	1.385004
C27	H47	1.081463
C27	C28	1.381067
C28	H48	1.080292
C29	H50	1.087542
C29	H51	1.089775
C29	H49	1.084321

Total SCF energy

	Value	Units
Total Energy	-2161.07213842	Eh
Nuclear Repulsion	3315.71253480	Eh
Electronic Energy	-5476.78467323	Eh
One Electron Energy	-9561.91758732	Eh
Two Electron Energy	4085.13291409	Eh
Potential Energy	-4315.21567030	Eh
Kinetic Energy	2154.14353188	Eh
Virial Ratio	2.00321641
Dispersion correction	-0.030268048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.55001	6.91772	2.36771
y	30.08656	-28.83085	1.25571
z	7.14198	-6.90132	0.24066
μ [Debye]			6.83965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07213842	Eh
Final Single Point Energy	-2161.10240647
Nuclear Repulsion	3315.7125348	Eh
Dispersion correction	-0.030268048	Eh

Report data

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