tefuryltrione_CONF255_gas

Title:	tefuryltrione_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376606
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_CONF255_gas
Cl	1.854393	0.856267	-0.848030
S	-3.495938	-0.501201	-0.138656
O	-2.547284	3.914607	1.694423
O	-1.709811	2.415748	-0.599183
O	1.661775	-2.424579	-1.725997
O	5.034896	-1.937393	1.508473
O	2.769775	-1.139650	2.029689
O	-3.770792	0.009810	-1.471016
O	-4.089044	-1.762537	0.280393
C	-1.495654	4.310658	0.830640
C	-2.122146	5.239098	-0.224955
C	-3.614123	4.943629	-0.109369
C	-3.734053	4.605881	1.367289
C	-0.818235	3.084314	0.255349
C	3.277460	-2.097810	-0.048290
C	4.972717	-3.801325	-1.609962
C	3.873659	-3.039239	-2.330796
C	5.611861	-2.925735	-0.545646
C	2.817690	-2.513945	-1.382792
C	4.592352	-2.296561	0.343782
C	2.389009	-1.462487	0.902020
C	-0.762540	0.178907	-0.478738
C	-1.141688	1.366931	-1.339873
C	0.953707	-1.198751	0.578693
C	-1.715748	-0.671073	0.103687
C	0.569326	-0.118867	-0.205164
C	-0.015148	-1.998176	1.149127
C	-1.350812	-1.743598	0.900174
C	-3.960977	0.730117	1.066074
H	-0.732527	4.848640	1.409053
H	-1.921564	6.282337	0.026719
H	-1.730761	5.063906	-1.226338
H	-3.886655	4.087524	-0.727207
H	-4.241726	5.786248	-0.399321
H	-3.832395	5.520049	1.969076
H	-4.586440	3.964240	1.600454
H	0.080250	3.407132	-0.289696
H	-0.479514	2.434955	1.074835
H	4.557442	-4.699147	-1.145545
H	5.731030	-4.138792	-2.316741
H	3.382356	-3.650975	-3.086967
H	4.302168	-2.175374	-2.852819
H	6.183223	-2.115357	-1.013775
H	6.320819	-3.482141	0.069848
H	-1.884065	1.064110	-2.072002
H	-0.263292	1.713525	-1.889804
H	0.268844	-2.835152	1.772611
H	-2.108135	-2.389740	1.319524
H	-5.036582	0.872299	0.960961
H	-3.433694	1.660405	0.880661
H	-3.736444	0.356353	2.062226
H	4.254987	-1.525210	2.001849

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	1.736537
S2	O9	1.455454
S2	C25	1.804623
S2	O8	1.453224
S2	C29	1.784315
O3	C13	1.411842
O3	C10	1.417358
O4	C14	1.404319
O4	C23	1.404066
O5	C19	1.209097
O6	H52	1.010729
O6	C20	1.296670
O7	C21	1.233225
C10	H30	1.098339
C10	C14	1.514522
C10	C11	1.539082
C11	H31	1.091751
C11	H32	1.089331
C11	C12	1.525338
C12	H34	1.089938
C12	H33	1.090373
C12	C13	1.519531
C13	H35	1.098873
C13	H36	1.092077
C14	H37	1.099346
C14	H38	1.099071
C15	C21	1.447781
C15	C19	1.471548
C15	C20	1.386421
C16	H40	1.090165
C16	C17	1.519311
C16	C18	1.519188
C16	H39	1.092804
C17	C19	1.513181
C17	H42	1.096536
C17	H41	1.089676
C18	H43	1.096500
C18	C20	1.492093
C18	H44	1.091349
C21	C24	1.494720
C22	C25	1.403670
C22	C23	1.515489
C22	C26	1.391898
C23	H45	1.085743
C23	H46	1.092763
C24	C26	1.388643
C24	C27	1.379549
C25	C28	1.384875
C27	H47	1.081625
C27	C28	1.382312
C28	H48	1.080228
C29	H50	1.085284
C29	H49	1.090042
C29	H51	1.087398

Total SCF energy

	Value	Units
Total Energy	-2161.07172520	Eh
Nuclear Repulsion	3350.78289772	Eh
Electronic Energy	-5511.85462292	Eh
One Electron Energy	-9631.61502400	Eh
Two Electron Energy	4119.76040108	Eh
Potential Energy	-4315.21740395	Eh
Kinetic Energy	2154.14567876	Eh
Virial Ratio	2.00321522
Dispersion correction	-0.031796713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.43473	7.91457	2.47984
y	16.43168	-15.99214	0.43954
z	0.24947	-0.09654	0.15294
μ [Debye]			6.41329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.0717252	Eh
Final Single Point Energy	-2161.10352191
Nuclear Repulsion	3350.78289772	Eh
Dispersion correction	-0.031796713	Eh

Report data

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