tefuryltrione_CONF20_octanol

Title:	tefuryltrione_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376543
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_CONF20_octanol
Cl	0.729469	-0.720938	2.248446
S	-3.899965	-0.832482	-0.823396
O	-2.006094	3.643387	-0.403540
O	-2.306254	1.484374	1.367113
O	1.798206	0.625593	-0.769834
O	4.550132	-2.975715	0.444719
O	2.108943	-3.359751	0.164835
O	-4.222136	-1.622105	-2.010593
O	-4.643422	-1.127471	0.398723
C	-1.372820	3.622908	0.860453
C	-0.069778	4.391674	0.645199
C	0.289998	4.072999	-0.814054
C	-1.004676	3.482937	-1.395816
C	-1.094967	2.208469	1.341178
C	3.062860	-1.231780	-0.094393
C	5.369407	0.426522	-0.557049
C	4.055857	1.098022	-0.195495
C	5.545211	-0.861770	0.225690
C	2.872274	0.188717	-0.394097
C	4.334376	-1.724454	0.180938
C	1.951850	-2.152352	-0.037649
C	-1.502048	-0.690768	0.682367
C	-2.181504	0.137141	1.755540
C	0.535696	-1.698656	-0.220129
C	-2.136542	-1.050839	-0.519597
C	-0.162596	-1.056736	0.797042
C	-0.123073	-2.023898	-1.388465
C	-1.460699	-1.705049	-1.536819
C	-4.119640	0.874462	-1.246843
H	-2.041284	4.121087	1.568353
H	-0.242570	5.459862	0.780826
H	0.712393	4.099128	1.347032
H	1.106852	3.355680	-0.881395
H	0.602312	4.968357	-1.350583
H	-1.341178	3.995673	-2.298537
H	-0.872075	2.424450	-1.649249
H	-0.355412	1.727556	0.687705
H	-0.653684	2.259655	2.344952
H	5.395173	0.213514	-1.627989
H	6.202630	1.096710	-0.347761
H	3.901184	2.011647	-0.770370
H	4.062858	1.382958	0.863813
H	5.737957	-0.642401	1.282792
H	6.402669	-1.434999	-0.131477
H	-1.637899	0.051065	2.699187
H	-3.185916	-0.231811	1.943483
H	0.401228	-2.530045	-2.188294
H	-1.965525	-1.981179	-2.450848
H	-5.168413	0.991178	-1.523537
H	-3.487202	1.121254	-2.097368
H	-3.888038	1.509403	-0.398613
H	3.671516	-3.458139	0.404496

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	1.736408
S2	C25	1.802674
S2	C29	1.772349
S2	O8	1.461758
S2	O9	1.460589
O3	C13	1.418871
O3	C10	1.413907
O4	C14	1.411454
O4	C23	1.407649
O5	C19	1.218877
O6	C20	1.296837
O6	H52	1.003153
O7	C21	1.234298
C10	C14	1.519519
C10	H30	1.093686
C10	C11	1.528154
C11	H32	1.090846
C11	C12	1.536363
C11	H31	1.090540
C12	H34	1.089527
C12	H33	1.089189
C12	C13	1.537141
C13	H36	1.096452
C13	H35	1.091346
C14	H38	1.097685
C14	H37	1.097837
C15	C19	1.464226
C15	C20	1.391146
C15	C21	1.443958
C16	C17	1.518897
C16	H40	1.089593
C16	H39	1.092222
C16	C18	1.517657
C17	C19	1.505705
C17	H42	1.096983
C17	H41	1.090466
C18	C20	1.487396
C18	H43	1.096694
C18	H44	1.091510
C21	C24	1.498209
C22	C25	1.406041
C22	C26	1.393275
C22	C23	1.516177
C23	H45	1.092422
C23	H46	1.086412
C24	C27	1.380133
C24	C26	1.390795
C25	C28	1.385458
C27	H47	1.082036
C27	C28	1.383082
C28	H48	1.080068
C29	H50	1.088245
C29	H49	1.090920
C29	H51	1.084566

Solvation input


CPCM Dielectric	-0.04533572Eh
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	-2161.10555297	Eh
Nuclear Repulsion	3440.46644508	Eh
Electronic Energy	-5601.57199805	Eh
One Electron Energy	-9811.28579179	Eh
Two Electron Energy	4209.71379374	Eh
Potential Energy	-4315.14966504	Eh
Kinetic Energy	2154.04411207	Eh
Virial Ratio	2.00327822
Dispersion correction	-0.033836456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.94522	-6.72085	5.22438
y	29.52268	-27.48398	2.03870
z	-7.18810	7.24027	0.05217
μ [Debye]			14.25519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10555297	Eh
Final Single Point Energy	-2161.13938942
CPCM Dielectric	-0.04533572	Eh
Nuclear Repulsion	3440.46644508	Eh
Dispersion correction	-0.033836456	Eh

Report data

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