tefuryltrione_CONF303_octanol

Title:	tefuryltrione_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376523
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_CONF303_octanol
Cl	0.770163	-0.287100	2.103760
S	-3.972074	-1.075164	-0.621372
O	-1.558942	4.491020	-0.657881
O	-1.471301	1.627182	1.525979
O	1.667524	0.301922	-1.179061
O	4.554030	-2.871343	0.707382
O	2.122570	-3.393523	0.519274
O	-4.288312	0.349914	-0.657382
O	-4.328213	-1.881272	-1.786026
C	-1.073940	3.683062	0.407451
C	0.434728	3.574010	0.197258
C	0.567331	3.717996	-1.314750
C	-0.543276	4.706413	-1.630181
C	-1.802478	2.348205	0.358078
C	2.991480	-1.303788	-0.097823
C	4.998859	0.689747	0.205123
C	3.927175	0.941287	-0.838790
C	5.440792	-0.761947	0.161881
C	2.756851	-0.002041	-0.724015
C	4.279257	-1.684897	0.260023
C	1.915305	-2.235996	0.143790
C	-1.513713	-0.645113	0.688303
C	-2.103049	0.381555	1.637617
C	0.481745	-1.849557	-0.042976
C	-2.213582	-1.304954	-0.330455
C	-0.162843	-0.966499	0.813164
C	-0.246915	-2.478593	-1.036458
C	-1.594780	-2.211231	-1.179060
C	-4.751154	-1.814413	0.793830
H	-1.311613	4.174207	1.358101
H	0.946260	4.394652	0.705369
H	0.848497	2.642000	0.582466
H	0.398127	2.763749	-1.815720
H	1.545674	4.084983	-1.624879
H	-0.179529	5.738743	-1.566199
H	-0.967122	4.566220	-2.627610
H	-2.883423	2.529129	0.311891
H	-1.520598	1.795023	-0.548981
H	5.855257	1.340831	0.031424
H	4.614900	0.926899	1.200161
H	4.347235	0.808785	-1.843070
H	3.550166	1.964384	-0.793008
H	6.146747	-0.997220	0.960396
H	5.956166	-0.976195	-0.782281
H	-1.953787	0.037503	2.663651
H	-3.179812	0.489282	1.501248
H	0.235806	-3.178415	-1.705598
H	-2.152371	-2.715909	-1.954347
H	-5.828640	-1.719020	0.653215
H	-4.458466	-1.306470	1.709966
H	-4.477428	-2.866381	0.846241
H	3.705343	-3.403994	0.717186

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	1.731393
S2	O8	1.460189
S2	C25	1.797145
S2	O9	1.460501
S2	C29	1.776584
O3	C13	1.422441
O3	C10	1.422306
O4	C14	1.411930
O4	C23	1.401126
O5	C19	1.219054
O6	C20	1.297415
O6	H52	1.002039
O7	C21	1.234429
C10	C14	1.521528
C10	H30	1.096106
C10	C11	1.527139
C11	H31	1.092380
C11	H32	1.090061
C11	C12	1.524626
C12	H34	1.089961
C12	H33	1.090958
C12	C13	1.519840
C13	H36	1.092778
C13	H35	1.096408
C14	H37	1.096954
C14	H38	1.099192
C15	C20	1.389844
C15	C19	1.463459
C15	C21	1.444140
C16	H39	1.089724
C16	H40	1.092596
C16	C17	1.517081
C16	C18	1.518088
C17	H42	1.091311
C17	H41	1.096625
C17	C19	1.507547
C18	C20	1.486819
C18	H44	1.096793
C18	H43	1.091491
C21	C24	1.496433
C22	C26	1.394177
C22	C25	1.401098
C22	C23	1.517419
C23	H46	1.090697
C23	H45	1.092427
C24	C27	1.383343
C24	C26	1.388618
C25	C28	1.387222
C27	H47	1.081905
C27	C28	1.381506
C28	H48	1.080128
C29	H49	1.090802
C29	H50	1.087648
C29	H51	1.088260

Solvation input


CPCM Dielectric	-0.05018322Eh
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	-2161.10581973	Eh
Nuclear Repulsion	3423.01390238	Eh
Electronic Energy	-5584.11972211	Eh
One Electron Energy	-9777.07236152	Eh
Two Electron Energy	4192.95263941	Eh
Potential Energy	-4315.15235417	Eh
Kinetic Energy	2154.04653444	Eh
Virial Ratio	2.00327722
Dispersion correction	-0.033079311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78974	-4.40942	3.38032
y	20.73394	-21.83222	-1.09828
z	-5.17463	6.47740	1.30276
μ [Debye]			9.62196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10581973	Eh
Final Single Point Energy	-2161.13889904
CPCM Dielectric	-0.05018322	Eh
Nuclear Repulsion	3423.01390238	Eh
Dispersion correction	-0.033079311	Eh

Report data

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