tefuryltrione_CONF24_gas

Title:	tefuryltrione_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376611
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_CONF24_gas
Cl	0.925691	-0.460208	-2.107176
S	-4.052399	-1.030153	0.281211
O	0.173555	4.357918	-0.443779
O	-2.074639	1.647452	-1.200880
O	1.515304	0.420009	1.172944
O	4.559853	-2.832749	-0.266856
O	2.153944	-3.413786	-0.139960
O	-4.623934	-1.040963	-1.055033
O	-4.529437	-1.983712	1.270495
C	-1.063471	3.665572	-0.428512
C	-1.512691	3.637618	1.032995
C	-0.184464	3.683730	1.781473
C	0.643671	4.580008	0.871368
C	-0.828369	2.282030	-1.016148
C	2.920923	-1.242468	0.299191
C	5.063575	0.559110	0.973200
C	3.709415	1.145287	0.602195
C	5.373290	-0.662531	0.124448
C	2.606143	0.123528	0.736042
C	4.230556	-1.621082	0.061904
C	1.882585	-2.234120	0.085842
C	-1.473805	-0.664868	-0.838738
C	-2.011524	0.376940	-1.801206
C	0.435293	-1.860034	0.111751
C	-2.261907	-1.247366	0.166802
C	-0.128851	-1.026542	-0.848395
C	-0.379618	-2.420237	1.075100
C	-1.729334	-2.120576	1.100159
C	-4.253306	0.599087	0.979452
H	-1.780468	4.201613	-1.060137
H	-2.115356	4.519170	1.262985
H	-2.110962	2.759444	1.273367
H	0.257550	2.688994	1.856188
H	-0.276524	4.084176	2.791115
H	0.518860	5.635808	1.143037
H	1.712530	4.353541	0.913828
H	-0.305098	2.385546	-1.975504
H	-0.177494	1.707005	-0.346055
H	5.848620	1.304702	0.845515
H	5.066666	0.281362	2.030009
H	3.719521	1.481558	-0.441377
H	3.462136	2.012318	1.214657
H	6.259618	-1.188867	0.482804
H	5.593960	-0.361398	-0.906590
H	-3.021847	0.122836	-2.107554
H	-1.398541	0.401774	-2.706339
H	0.038257	-3.093117	1.811504
H	-2.367951	-2.576354	1.842660
H	-3.849000	1.349141	0.306449
H	-3.752038	0.638158	1.944033
H	-5.324495	0.745490	1.114765
H	3.712857	-3.374462	-0.284476

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	1.737044
S2	C29	1.783908
S2	O9	1.454484
S2	O8	1.453381
S2	C25	1.807244
O3	C13	1.414194
O3	C10	1.417677
O4	C14	1.410675
O4	C23	1.406618
O5	C19	1.211905
O6	C20	1.297943
O6	H52	1.005567
O7	C21	1.231355
C10	C14	1.521439
C10	H30	1.095616
C10	C11	1.529243
C11	C12	1.525298
C11	H31	1.092353
C11	H32	1.089448
C12	H34	1.090050
C12	H33	1.091081
C12	C13	1.522305
C13	H36	1.093412
C13	H35	1.097313
C14	H37	1.097676
C14	H38	1.096958
C15	C19	1.468288
C15	C21	1.451564
C15	C20	1.383760
C16	H40	1.092703
C16	C17	1.521512
C16	H39	1.090186
C16	C18	1.519444
C17	C19	1.509674
C17	H41	1.096459
C17	H42	1.089954
C18	H43	1.091341
C18	C20	1.492841
C18	H44	1.096547
C21	C24	1.495081
C22	C26	1.392768
C22	C23	1.516855
C22	C25	1.404108
C23	H46	1.093449
C23	H45	1.085896
C24	C26	1.390988
C24	C27	1.380561
C25	C28	1.384661
C27	C28	1.382808
C27	H47	1.081516
C28	H48	1.080219
C29	H51	1.089582
C29	H50	1.087756
C29	H49	1.085807

Total SCF energy

	Value	Units
Total Energy	-2161.07134571	Eh
Nuclear Repulsion	3439.43177642	Eh
Electronic Energy	-5600.50312213	Eh
One Electron Energy	-9808.13484939	Eh
Two Electron Energy	4207.63172726	Eh
Potential Energy	-4315.19623933	Eh
Kinetic Energy	2154.12489362	Eh
Virial Ratio	2.00322472
Dispersion correction	-0.033717319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.94062	-5.23770	2.70292
y	28.72598	-27.49901	1.22698
z	13.33307	-12.34263	0.99044
μ [Debye]			7.95392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07134571	Eh
Final Single Point Energy	-2161.10506303
Nuclear Repulsion	3439.43177642	Eh
Dispersion correction	-0.033717319	Eh

Report data

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