tefuryltrione_CONF195_gas

Title:	tefuryltrione_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376616
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_CONF195_gas
Cl	1.146170	-0.448966	1.988838
S	-3.831600	-0.666565	-0.468517
O	-0.808829	4.654467	1.039136
O	-1.657313	1.885407	0.826705
O	1.916087	0.101756	-1.258656
O	4.480691	-3.450779	0.405388
O	2.027935	-3.705083	0.292968
O	-4.403190	-1.691955	-1.326811
O	-4.419321	-0.420397	0.837392
C	-0.447132	3.781776	-0.012833
C	-1.466528	4.015947	-1.137336
C	-2.658938	4.620391	-0.402468
C	-1.966117	5.389845	0.713023
C	-0.371129	2.356220	0.493803
C	3.077955	-1.689055	-0.277039
C	5.452218	-0.249399	-1.045150
C	4.192353	0.541240	-0.728462
C	5.586989	-1.442428	-0.113579
C	2.954119	-0.321473	-0.800955
C	4.322985	-2.228782	-0.002609
C	1.916409	-2.517946	-0.018636
C	-1.246611	-0.494029	0.690688
C	-1.679280	0.679738	1.549540
C	0.528098	-1.972213	-0.111527
C	-2.079997	-1.068428	-0.282375
C	0.048951	-1.001346	0.761819
C	-0.329489	-2.514758	-1.047707
C	-1.635098	-2.069052	-1.130155
C	-3.828458	0.859359	-1.393265
H	0.564210	4.032453	-0.359563
H	-1.067697	4.731810	-1.859169
H	-1.704066	3.106383	-1.689006
H	-3.302218	3.843068	0.010561
H	-3.270059	5.264336	-1.035107
H	-1.699811	6.400618	0.375191
H	-2.583520	5.492737	1.607792
H	0.097280	1.733554	-0.278874
H	0.286111	2.332685	1.372637
H	5.419811	-0.593921	-2.081823
H	6.333233	0.387089	-0.957223
H	4.067853	1.389555	-1.400897
H	4.251209	0.943542	0.290008
H	5.842045	-1.104779	0.898199
H	6.393925	-2.108849	-0.423145
H	-1.043783	0.747551	2.435890
H	-2.698932	0.539554	1.894606
H	0.019732	-3.290671	-1.715279
H	-2.309661	-2.512733	-1.847750
H	-3.333940	1.635633	-0.817945
H	-4.871896	1.119307	-1.569006
H	-3.322551	0.702016	-2.343346
H	3.563534	-3.865114	0.452737

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	1.736257
S2	O9	1.453070
S2	C25	1.806725
S2	C29	1.784268
S2	O8	1.454238
O3	C13	1.409413
O3	C10	1.413879
O4	C14	1.409524
O4	C23	1.405920
O5	C19	1.210836
O6	C20	1.297925
O6	H52	1.007518
O7	C21	1.232408
C10	C14	1.514816
C10	C11	1.535745
C10	H30	1.098123
C11	H31	1.092048
C11	C12	1.525525
C11	H32	1.089987
C12	H33	1.090245
C12	H34	1.090122
C12	C13	1.521966
C13	H35	1.098504
C13	H36	1.091964
C14	H38	1.097665
C14	H37	1.097338
C15	C21	1.450180
C15	C20	1.384455
C15	C19	1.469729
C16	C17	1.520744
C16	H39	1.092903
C16	H40	1.090429
C16	C18	1.519640
C17	H42	1.096628
C17	H41	1.089636
C17	C19	1.510878
C18	H44	1.091372
C18	C20	1.492774
C18	H43	1.096702
C21	C24	1.494611
C22	C23	1.517418
C22	C25	1.404036
C22	C26	1.393166
C23	H45	1.092736
C23	H46	1.085547
C24	C26	1.391006
C24	C27	1.380668
C25	C28	1.384888
C27	H47	1.081503
C27	C28	1.382052
C28	H48	1.080199
C29	H49	1.085423
C29	H51	1.087820
C29	H50	1.089597

Total SCF energy

	Value	Units
Total Energy	-2161.06983181	Eh
Nuclear Repulsion	3397.37883157	Eh
Electronic Energy	-5558.44866338	Eh
One Electron Energy	-9724.24013210	Eh
Two Electron Energy	4165.79146872	Eh
Potential Energy	-4315.20690298	Eh
Kinetic Energy	2154.13707117	Eh
Virial Ratio	2.00321835
Dispersion correction	-0.032679068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.71109	-0.93043	2.78066
y	29.22908	-28.26070	0.96838
z	-11.48510	10.40148	-1.08361
μ [Debye]			7.97494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06983181	Eh
Final Single Point Energy	-2161.10251088
Nuclear Repulsion	3397.37883157	Eh
Dispersion correction	-0.032679068	Eh

Report data

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