tefuryltrione_CONF349_octanol

Title:	tefuryltrione_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376513
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_CONF349_octanol
Cl	0.911368	0.291810	1.438358
S	-3.977934	-1.358514	-0.509251
O	-1.600478	5.092752	1.143851
O	-1.548639	1.671884	-0.131462
O	1.525591	-0.642574	-1.793974
O	4.581037	-2.783746	1.040827
O	2.152126	-3.276206	1.286626
O	-4.462070	-2.610735	-1.081568
O	-4.667718	-0.844584	0.670668
C	-1.047400	3.789216	0.991830
C	0.355546	3.989575	0.423983
C	0.213357	5.300809	-0.341534
C	-0.757441	6.067074	0.541349
C	-1.966582	3.006529	0.057293
C	2.941294	-1.660417	-0.220873
C	4.942341	0.231909	-0.920570
C	3.785979	0.065289	-1.887687
C	5.397374	-1.126551	-0.417615
C	2.642874	-0.736753	-1.317713
C	4.258617	-1.890441	0.157329
C	1.901048	-2.377291	0.478708
C	-1.466304	-0.580578	0.482215
C	-1.982463	0.779609	0.870887
C	0.455973	-2.065517	0.256067
C	-2.232636	-1.571604	-0.144125
C	-0.116075	-0.867349	0.664509
C	-0.347735	-3.037688	-0.311297
C	-1.690957	-2.789256	-0.523516
C	-3.995406	-0.133620	-1.794619
H	-1.016769	3.307114	1.975221
H	1.081593	4.095649	1.233105
H	0.679474	3.155802	-0.198690
H	-0.209566	5.130192	-1.334027
H	1.158425	5.827573	-0.472009
H	-0.220602	6.627674	1.316042
H	-1.373115	6.778528	-0.014447
H	-2.997384	3.045434	0.434082
H	-1.966431	3.472775	-0.932686
H	5.771967	0.743519	-1.407830
H	4.637869	0.852900	-0.074632
H	4.127184	-0.458548	-2.788482
H	3.393664	1.027955	-2.219376
H	6.183959	-1.042833	0.334313
H	5.813912	-1.717954	-1.241952
H	-1.594049	1.044151	1.859853
H	-3.069254	0.793923	0.962800
H	0.077309	-3.985110	-0.615080
H	-2.301462	-3.547568	-0.991950
H	-3.550390	0.797022	-1.452046
H	-5.037564	0.034351	-2.068230
H	-3.444530	-0.513694	-2.653034
H	3.738699	-3.236328	1.343423

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	1.731511
S2	O9	1.460183
S2	C25	1.795770
S2	C29	1.775624
S2	O8	1.459449
O3	C13	1.422330
O3	C10	1.424153
O4	C14	1.411234
O4	C23	1.410341
O5	C19	1.218202
O6	H52	1.002960
O6	C20	1.297119
O7	C21	1.234431
C10	H30	1.095636
C10	C14	1.526713
C10	C11	1.526713
C11	C12	1.524982
C11	H32	1.089875
C11	H31	1.092279
C12	H34	1.089797
C12	C13	1.519570
C12	H33	1.092253
C13	H35	1.096639
C13	H36	1.092763
C14	H37	1.098197
C14	H38	1.094278
C15	C20	1.389708
C15	C19	1.464673
C15	C21	1.444103
C16	H39	1.089700
C16	C17	1.516658
C16	H40	1.092678
C16	C18	1.518365
C17	H41	1.096475
C17	H42	1.091171
C17	C19	1.508254
C18	C20	1.486895
C18	H44	1.096719
C18	H43	1.091385
C21	C24	1.494996
C22	C26	1.392332
C22	C23	1.505853
C22	C25	1.400607
C23	H46	1.090765
C23	H45	1.094944
C24	C26	1.389126
C24	C27	1.383100
C25	C28	1.385651
C27	C28	1.382389
C27	H47	1.081922
C28	H48	1.080363
C29	H49	1.086964
C29	H51	1.088484
C29	H50	1.090491

Solvation input


CPCM Dielectric	-0.04940777Eh
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	-2161.10602930	Eh
Nuclear Repulsion	3355.64234498	Eh
Electronic Energy	-5516.74837428	Eh
One Electron Energy	-9641.58445552	Eh
Two Electron Energy	4124.83608124	Eh
Potential Energy	-4315.17136018	Eh
Kinetic Energy	2154.06533088	Eh
Virial Ratio	2.00326856
Dispersion correction	-0.030750180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.74443	-4.57403	4.17040
y	29.94010	-28.28767	1.65243
z	-10.72629	9.20308	-1.52321
μ [Debye]			12.04150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1060293	Eh
Final Single Point Energy	-2161.13677948
CPCM Dielectric	-0.04940777	Eh
Nuclear Repulsion	3355.64234498	Eh
Dispersion correction	-0.030750180	Eh

Report data

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