tefuryltrione_CONF270_octanol

Title:	tefuryltrione_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376527
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_CONF270_octanol
Cl	0.723713	-0.281143	2.028411
S	-3.954821	-1.082209	-0.762959
O	-1.833635	3.943429	-0.529271
O	-1.595241	1.593376	0.923564
O	1.660177	0.395382	-1.085067
O	4.554958	-2.890501	0.609716
O	2.133428	-3.394941	0.464675
O	-4.367692	-2.043872	-1.781065
O	-4.674900	-1.092074	0.508452
C	-1.472786	3.957131	0.848974
C	0.062606	4.017251	0.901959
C	0.449811	4.411865	-0.519622
C	-0.671188	3.779535	-1.324176
C	-2.067853	2.756904	1.555425
C	2.990957	-1.294275	-0.133822
C	5.222041	0.363656	-0.876750
C	3.892015	1.031135	-0.570604
C	5.463254	-0.794916	0.072357
C	2.744536	0.059583	-0.644281
C	4.285633	-1.697722	0.177489
C	1.920340	-2.236534	0.091131
C	-1.533310	-0.693559	0.591012
C	-2.124775	0.399839	1.441730
C	0.483749	-1.871089	-0.109709
C	-2.206872	-1.339061	-0.452127
C	-0.183077	-0.998460	0.739578
C	-0.222561	-2.499685	-1.120163
C	-1.568654	-2.235700	-1.294542
C	-4.032040	0.539089	-1.484683
H	-1.908760	4.852551	1.306969
H	0.408389	4.728774	1.651293
H	0.488387	3.044538	1.154723
H	1.433882	4.045973	-0.812860
H	0.443689	5.497434	-0.641019
H	-0.839464	4.260847	-2.289957
H	-0.462635	2.718107	-1.510307
H	-1.784255	2.783579	2.617272
H	-3.165420	2.800997	1.515885
H	5.228488	0.003881	-1.908287
H	6.034307	1.084679	-0.788064
H	3.696254	1.865523	-1.244459
H	3.906518	1.434613	0.449257
H	5.663055	-0.420317	1.083922
H	6.337397	-1.381130	-0.216809
H	-1.847951	0.253080	2.492675
H	-3.214853	0.406148	1.416536
H	0.278900	-3.191010	-1.784505
H	-2.104651	-2.728543	-2.092798
H	-5.082802	0.761091	-1.675350
H	-3.480134	0.535087	-2.423219
H	-3.613591	1.288134	-0.815960
H	3.691684	-3.401611	0.665054

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	1.731445
S2	C29	1.776360
S2	C25	1.793855
S2	O8	1.460068
S2	O9	1.461197
O3	C10	1.424766
O3	C13	1.417751
O4	C14	1.405848
O4	C23	1.404789
O5	C19	1.217739
O6	C20	1.296949
O6	H52	1.004758
O7	C21	1.235657
C10	C11	1.537482
C10	H30	1.096180
C10	C14	1.514504
C11	H32	1.091490
C11	H31	1.089648
C11	C12	1.525300
C12	H34	1.092353
C12	H33	1.090074
C12	C13	1.517823
C13	H35	1.092113
C13	H36	1.097619
C14	H38	1.099164
C14	H37	1.099390
C15	C20	1.391355
C15	C21	1.443841
C15	C19	1.467727
C16	H39	1.092496
C16	H40	1.089732
C16	C17	1.519284
C16	C18	1.516996
C17	H42	1.096869
C17	H41	1.090232
C17	C19	1.505340
C18	C20	1.487583
C18	H44	1.091508
C18	H43	1.097045
C21	C24	1.495888
C22	C25	1.399463
C22	C26	1.392180
C22	C23	1.506344
C23	H45	1.096656
C23	H46	1.090387
C24	C26	1.388318
C24	C27	1.383844
C25	C28	1.385982
C27	C28	1.382773
C27	H47	1.082009
C28	H48	1.080463
C29	H51	1.087823
C29	H49	1.090752
C29	H50	1.088791

Solvation input


CPCM Dielectric	-0.04806688Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10768614	Eh
Nuclear Repulsion	3420.16045962	Eh
Electronic Energy	-5581.26814576	Eh
One Electron Energy	-9771.34574115	Eh
Two Electron Energy	4190.07759539	Eh
Potential Energy	-4315.16845607	Eh
Kinetic Energy	2154.06076993	Eh
Virial Ratio	2.00327146
Dispersion correction	-0.032128502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46261	-5.30617	4.15643
y	29.71716	-27.55325	2.16391
z	-6.50883	6.66447	0.15564
μ [Debye]			11.91739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10768614	Eh
Final Single Point Energy	-2161.13981465
CPCM Dielectric	-0.04806688	Eh
Nuclear Repulsion	3420.16045962	Eh
Dispersion correction	-0.032128502	Eh

Report data

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