tefuryltrione_CONF126_octanol

Title:	tefuryltrione_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376559
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_CONF126_octanol
Cl	0.955526	-0.818332	2.081382
S	-3.932198	-0.822774	-0.540099
O	-1.848484	3.520489	-0.621582
O	-2.083990	1.475649	1.357698
O	1.844215	0.528811	-0.907989
O	4.547879	-3.179320	0.002089
O	2.103493	-3.521019	-0.376862
O	-4.416873	-1.707638	-1.597447
O	-4.560797	-0.942232	0.772407
C	-1.141156	3.538413	0.604019
C	0.148446	4.315017	0.310941
C	-0.214700	5.183935	-0.905975
C	-1.665336	4.795548	-1.205067
C	-0.867206	2.130309	1.064556
C	3.052345	-1.379734	-0.276545
C	5.086025	0.321418	0.734241
C	4.065186	0.952604	-0.192918
C	5.503091	-1.036781	0.198385
C	2.883794	0.059454	-0.477863
C	4.317282	-1.902722	-0.039283
C	1.938693	-2.298027	-0.343284
C	-1.395883	-0.745951	0.720097
C	-1.935336	0.152049	1.815106
C	0.518951	-1.823184	-0.356913
C	-2.158891	-1.115717	-0.399048
C	-0.060160	-1.145956	0.712830
C	-0.269606	-2.160720	-1.440716
C	-1.608115	-1.814676	-1.460726
C	-4.095891	0.844534	-1.117733
H	-1.729899	4.069107	1.368079
H	0.462253	4.901677	1.173823
H	0.963256	3.627384	0.068670
H	0.434333	4.959014	-1.752274
H	-0.123246	6.250243	-0.701304
H	-2.359658	5.523799	-0.765673
H	-1.888183	4.723576	-2.270603
H	-0.307155	1.605712	0.280546
H	-0.227520	2.172903	1.956178
H	5.959587	0.966256	0.829290
H	4.663664	0.206755	1.735611
H	4.531624	1.183808	-1.158573
H	3.688932	1.898626	0.202697
H	6.185386	-1.551999	0.877607
H	6.035546	-0.924343	-0.754235
H	-1.284196	0.114899	2.691150
H	-2.915102	-0.182079	2.142517
H	0.156642	-2.696545	-2.278361
H	-2.209225	-2.101171	-2.311206
H	-5.153076	0.993210	-1.343738
H	-3.505695	0.977536	-2.022362
H	-3.778635	1.540179	-0.348068
H	3.685091	-3.655127	-0.177518

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	1.735480
S2	O9	1.460164
S2	C25	1.802867
S2	C29	1.772110
S2	O8	1.461465
O3	C13	1.414133
O3	C10	1.415179
O4	C14	1.412471
O4	C23	1.408274
O5	C19	1.219028
O6	H52	1.001526
O6	C20	1.297917
O7	C21	1.234502
C10	C14	1.506619
C10	H30	1.100928
C10	C11	1.533650
C11	H31	1.089592
C11	H32	1.093366
C11	C12	1.538759
C12	H34	1.089618
C12	C13	1.531223
C12	H33	1.089979
C13	H36	1.090966
C13	H35	1.097952
C14	H37	1.097056
C14	H38	1.098181
C15	C21	1.444970
C15	C20	1.389200
C15	C19	1.462942
C16	H40	1.092830
C16	H39	1.089936
C16	C17	1.516619
C16	C18	1.518483
C17	H42	1.092262
C17	C19	1.508177
C17	H41	1.097046
C18	H43	1.091933
C18	C20	1.487442
C18	H44	1.097103
C21	C24	1.497107
C22	C23	1.515407
C22	C25	1.404063
C22	C26	1.394350
C23	H45	1.092161
C23	H46	1.085717
C24	C26	1.392249
C24	C27	1.382166
C25	C28	1.385301
C27	C28	1.382662
C27	H47	1.081871
C28	H48	1.080152
C29	H49	1.091248
C29	H50	1.088290
C29	H51	1.084877

Solvation input


CPCM Dielectric	-0.04541940Eh
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	-2161.10600947	Eh
Nuclear Repulsion	3409.67514753	Eh
Electronic Energy	-5570.78115700	Eh
One Electron Energy	-9750.24476305	Eh
Two Electron Energy	4179.46360605	Eh
Potential Energy	-4315.15660398	Eh
Kinetic Energy	2154.05059451	Eh
Virial Ratio	2.00327542
Dispersion correction	-0.032192384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63245	-4.87260	4.75986
y	33.49292	-30.96852	2.52440
z	-5.53076	5.48538	-0.04538
μ [Debye]			13.69529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10600947	Eh
Final Single Point Energy	-2161.13820185
CPCM Dielectric	-0.0454194	Eh
Nuclear Repulsion	3409.67514753	Eh
Dispersion correction	-0.032192384	Eh

Report data

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