tefuryltrione_CONF43_gas

Title:	tefuryltrione_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376591
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_CONF43_gas
Cl	0.883435	-0.262073	-2.159511
S	-4.042021	-0.899984	0.353979
O	-1.768006	2.912761	0.981416
O	-2.547036	1.562289	-1.509861
O	1.741259	0.614802	1.046341
O	4.500369	-2.842047	-0.499392
O	2.084628	-3.261975	-0.229372
O	-4.648313	-0.931244	-0.966415
O	-4.458366	-1.875821	1.350963
C	-0.845739	2.572193	-0.040481
C	0.250449	3.627798	0.029367
C	0.300075	3.909512	1.525023
C	-1.171962	3.794283	1.913591
C	-1.544944	2.543373	-1.385115
C	3.003020	-1.142198	0.139453
C	5.091521	0.736430	-0.319860
C	4.036338	1.111703	0.705172
C	5.472752	-0.725841	-0.164332
C	2.814016	0.220444	0.643058
C	4.269659	-1.608518	-0.173215
C	1.893232	-2.065208	-0.007208
C	-1.504521	-0.555348	-0.878891
C	-2.134278	0.300274	-1.962715
C	0.465105	-1.632907	0.091771
C	-2.247327	-1.076822	0.191146
C	-0.142903	-0.855547	-0.886876
C	-0.307377	-2.139228	1.119204
C	-1.658198	-1.852633	1.175826
C	-4.273381	0.712615	1.073388
H	-0.405625	1.595220	0.181555
H	1.195184	3.264100	-0.373663
H	-0.034390	4.526001	-0.528986
H	0.722454	4.883474	1.772904
H	0.897148	3.143054	2.021304
H	-1.303770	3.409010	2.928342
H	-1.667664	4.770909	1.865506
H	-2.035063	3.508173	-1.545599
H	-0.787267	2.426896	-2.172518
H	4.707574	0.908388	-1.328395
H	5.974833	1.365886	-0.209125
H	3.708352	2.145915	0.593909
H	4.451446	1.028039	1.716419
H	6.001288	-0.884068	0.783213
H	6.153418	-1.057275	-0.950547
H	-3.022224	-0.200958	-2.337777
H	-1.441414	0.399574	-2.801356
H	0.143285	-2.765184	1.877412
H	-2.259460	-2.261080	1.975017
H	-3.718446	0.773499	2.005976
H	-5.341751	0.799908	1.269715
H	-3.942422	1.484150	0.388337
H	3.619465	-3.328753	-0.442678

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	1.739305
S2	C25	1.810722
S2	C29	1.780885
S2	O9	1.455877
S2	O8	1.453275
O3	C13	1.414673
O3	C10	1.418040
O4	C14	1.407933
O4	C23	1.402900
O5	C19	1.212008
O6	C20	1.296616
O6	H52	1.008013
O7	C21	1.232169
C10	H30	1.094293
C10	C14	1.515836
C10	C11	1.523420
C11	H32	1.095290
C11	H31	1.089603
C11	C12	1.522765
C12	H34	1.090985
C12	H33	1.090161
C12	C13	1.526812
C13	H36	1.096281
C13	H35	1.093402
C14	H37	1.093988
C14	H38	1.098929
C15	C19	1.464969
C15	C21	1.450892
C15	C20	1.385493
C16	C17	1.518200
C16	H39	1.092762
C16	H40	1.090283
C16	C18	1.519132
C17	C19	1.514025
C17	H42	1.096328
C17	H41	1.090664
C18	H43	1.096461
C18	C20	1.492190
C18	H44	1.091462
C21	C24	1.495402
C22	C25	1.403095
C22	C26	1.394341
C22	C23	1.517682
C23	H45	1.086441
C23	H46	1.092355
C24	C26	1.389861
C24	C27	1.381560
C25	C28	1.385117
C27	C28	1.382049
C27	H47	1.081571
C28	H48	1.080301
C29	H49	1.086913
C29	H51	1.083557
C29	H50	1.089761

Total SCF energy

	Value	Units
Total Energy	-2161.07001516	Eh
Nuclear Repulsion	3475.37573702	Eh
Electronic Energy	-5636.44575218	Eh
One Electron Energy	-9880.63523839	Eh
Two Electron Energy	4244.18948621	Eh
Potential Energy	-4315.21069766	Eh
Kinetic Energy	2154.14068251	Eh
Virial Ratio	2.00321675
Dispersion correction	-0.034921783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98015	-7.32704	3.65310
y	28.33896	-26.62727	1.71169
z	10.18433	-9.71558	0.46875
μ [Debye]			10.32320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07001516	Eh
Final Single Point Energy	-2161.10493694
Nuclear Repulsion	3475.37573702	Eh
Dispersion correction	-0.034921783	Eh

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