tefuryltrione_CONF483_gas

Title:	tefuryltrione_CONF483_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376583
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_CONF483_gas
Cl	0.635560	0.422956	-1.642998
S	-4.077149	-1.510067	0.484361
O	-1.068160	5.192472	-0.558980
O	-1.927512	1.706205	-0.299064
O	1.335379	-0.105003	1.609034
O	4.572385	-2.306639	-0.985508
O	2.205711	-2.902046	-1.292917
O	-4.817924	-1.150059	-0.714395
O	-4.420430	-2.725792	1.204419
C	-1.208976	3.937514	0.082320
C	0.185035	3.556103	0.577601
C	1.081785	4.231386	-0.453970
C	0.298803	5.504900	-0.752308
C	-1.786698	2.954244	-0.928330
C	2.856856	-1.220641	0.204578
C	4.899256	-0.022143	1.829712
C	3.568502	0.700745	1.700034
C	5.299324	-0.638200	0.499946
C	2.471193	-0.216027	1.206983
C	4.190175	-1.425310	-0.114507
C	1.873394	-2.026660	-0.491360
C	-1.654797	-0.597500	-0.613491
C	-2.301320	0.653119	-1.152774
C	0.407453	-1.848346	-0.261303
C	-2.318851	-1.590769	0.112166
C	-0.281875	-0.759654	-0.770872
C	-0.294499	-2.836252	0.404624
C	-1.654905	-2.702406	0.606909
C	-4.163155	-0.157745	1.650270
H	-1.912512	4.041256	0.915504
H	0.357256	3.986265	1.567050
H	0.330894	2.480432	0.661420
H	1.183869	3.609227	-1.345926
H	2.086158	4.437738	-0.083458
H	0.598268	6.309313	-0.069316
H	0.446649	5.868270	-1.772346
H	-2.749207	3.333819	-1.298105
H	-1.117436	2.875199	-1.797209
H	5.676356	0.663623	2.168149
H	4.822593	-0.804453	2.588884
H	3.660464	1.521537	0.978419
H	3.251654	1.142956	2.644176
H	6.175884	-1.281340	0.596037
H	5.574833	0.146608	-0.214522
H	-3.385240	0.558014	-1.223085
H	-1.941956	0.821029	-2.175401
H	0.225143	-3.705039	0.785454
H	-2.199574	-3.461766	1.148995
H	-5.214456	-0.030880	1.906654
H	-3.769600	0.758361	1.216417
H	-3.594369	-0.422070	2.538600
H	3.738008	-2.760005	-1.328899

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	1.732298
S2	O8	1.454431
S2	C25	1.799070
S2	C29	1.787601
S2	O9	1.454068
O3	C10	1.416338
O3	C13	1.415477
O4	C14	1.404780
O4	C23	1.406252
O5	C19	1.209977
O6	H52	1.009774
O6	C20	1.296714
O7	C21	1.232570
C10	H30	1.095409
C10	C11	1.527758
C10	C14	1.523810
C11	H32	1.088746
C11	H31	1.092570
C11	C12	1.524568
C12	H33	1.092286
C12	H34	1.090241
C12	C13	1.524436
C13	H35	1.096922
C13	H36	1.092874
C14	H38	1.099596
C14	H37	1.098742
C15	C19	1.470646
C15	C21	1.449550
C15	C20	1.386162
C16	C17	1.519964
C16	H39	1.090275
C16	H40	1.092808
C16	C18	1.519164
C17	H41	1.096761
C17	H42	1.089655
C17	C19	1.512500
C18	H43	1.091430
C18	C20	1.492416
C18	H44	1.096491
C21	C24	1.494559
C22	C26	1.391394
C22	C25	1.397902
C22	C23	1.507603
C23	H45	1.090354
C23	H46	1.096860
C24	C26	1.385671
C24	C27	1.382806
C25	C28	1.386121
C27	C28	1.381861
C27	H47	1.081596
C28	H48	1.080347
C29	H51	1.087435
C29	H49	1.089523
C29	H50	1.087366

Total SCF energy

	Value	Units
Total Energy	-2161.07002903	Eh
Nuclear Repulsion	3396.61602497	Eh
Electronic Energy	-5557.68605400	Eh
One Electron Energy	-9722.56743982	Eh
Two Electron Energy	4164.88138582	Eh
Potential Energy	-4315.20469190	Eh
Kinetic Energy	2154.13466287	Eh
Virial Ratio	2.00321956
Dispersion correction	-0.032005423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.79305	-8.74909	3.04395
y	26.46514	-25.43241	1.03272
z	10.55756	-9.60236	0.95520
μ [Debye]			8.52339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07002903	Eh
Final Single Point Energy	-2161.10203445
Nuclear Repulsion	3396.61602497	Eh
Dispersion correction	-0.032005423	Eh

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