tefuryltrione_CONF452_gas

Title:	tefuryltrione_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376589
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_CONF452_gas
Cl	0.729600	0.331516	-1.544226
S	-4.123544	-1.486989	0.332514
O	-1.073805	5.182688	-0.408773
O	-1.879110	1.676193	-0.281758
O	1.360017	-0.154665	1.703954
O	4.549524	-2.481655	-0.823523
O	2.177058	-3.161074	-0.964811
O	-4.758099	-1.114291	-0.921962
O	-4.537130	-2.701747	1.016205
C	-1.201003	3.902055	0.182301
C	0.187935	3.535670	0.703255
C	1.095912	4.270422	-0.277298
C	0.289658	5.535305	-0.550743
C	-1.724553	2.939257	-0.876309
C	2.844889	-1.294755	0.284863
C	4.726467	0.786928	0.729828
C	3.582736	0.674279	1.722365
C	5.262556	-0.594629	0.392761
C	2.479892	-0.253736	1.255472
C	4.168379	-1.498804	-0.066778
C	1.852618	-2.172334	-0.304015
C	-1.620791	-0.623875	-0.604891
C	-2.210712	0.641101	-1.174575
C	0.388581	-1.925448	-0.142274
C	-2.345851	-1.593197	0.093552
C	-0.245608	-0.821053	-0.693051
C	-0.373115	-2.883000	0.503899
C	-1.736919	-2.712057	0.638841
C	-4.286084	-0.135568	1.492057
H	-1.930255	3.958072	0.997951
H	0.322127	3.931899	1.712654
H	0.356246	2.460589	0.750378
H	1.238328	3.684643	-1.188424
H	2.084345	4.487370	0.128319
H	0.549260	6.320692	0.169859
H	0.456544	5.940492	-1.551983
H	-2.674024	3.318463	-1.278947
H	-1.017370	2.885428	-1.717175
H	4.379200	1.275422	-0.183974
H	5.525372	1.409164	1.133980
H	3.134613	1.644546	1.940427
H	3.954148	0.285814	2.677872
H	5.731897	-1.047657	1.274050
H	6.033475	-0.558513	-0.379002
H	-3.288426	0.564123	-1.319108
H	-1.780487	0.817475	-2.167575
H	0.103949	-3.760859	0.917782
H	-2.327305	-3.450769	1.161228
H	-3.839682	0.773371	1.095969
H	-3.800657	-0.411437	2.425212
H	-5.352935	0.010355	1.658492
H	3.725421	-3.016927	-1.044494

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	1.733189
S2	O8	1.454398
S2	C25	1.796824
S2	C29	1.788099
S2	O9	1.454003
O3	C10	1.416181
O3	C13	1.415459
O4	C14	1.404532
O4	C23	1.406591
O5	C19	1.210401
O6	C20	1.297664
O6	H52	1.007219
O7	C21	1.232688
C10	C11	1.527999
C10	H30	1.095551
C10	C14	1.523726
C11	H31	1.092653
C11	H32	1.089196
C11	C12	1.525047
C12	H33	1.092506
C12	H34	1.090225
C12	C13	1.524712
C13	H35	1.097038
C13	H36	1.092936
C14	H38	1.100028
C14	H37	1.098822
C15	C20	1.384526
C15	C19	1.469362
C15	C21	1.449663
C16	C17	1.518532
C16	H40	1.090305
C16	H39	1.092820
C16	C18	1.519771
C17	H42	1.096287
C17	H41	1.090772
C17	C19	1.515079
C18	C20	1.491956
C18	H43	1.096442
C18	H44	1.091439
C21	C24	1.493492
C22	C26	1.392042
C22	C25	1.397541
C22	C23	1.507551
C23	H45	1.090084
C23	H46	1.096472
C24	C26	1.387530
C24	C27	1.383700
C25	C28	1.385636
C27	C28	1.381084
C27	H47	1.081446
C28	H48	1.080342
C29	H50	1.087438
C29	H51	1.089571
C29	H49	1.087350

Total SCF energy

	Value	Units
Total Energy	-2161.07020405	Eh
Nuclear Repulsion	3400.47605208	Eh
Electronic Energy	-5561.54625614	Eh
One Electron Energy	-9730.26334878	Eh
Two Electron Energy	4168.71709264	Eh
Potential Energy	-4315.20304821	Eh
Kinetic Energy	2154.13284416	Eh
Virial Ratio	2.00322049
Dispersion correction	-0.032131244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.20707	-8.26757	2.93950
y	28.15969	-27.03572	1.12397
z	9.18545	-8.29674	0.88871
μ [Debye]			8.31202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07020405	Eh
Final Single Point Energy	-2161.1023353
Nuclear Repulsion	3400.47605208	Eh
Dispersion correction	-0.032131244	Eh

Report data

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