tefuryltrione_CONF195_octanol

Title:	tefuryltrione_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376544
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_CONF195_octanol
Cl	1.107987	-0.477359	2.081188
S	-3.795844	-0.636648	-0.534379
O	-0.985637	4.637233	1.163733
O	-1.706928	1.866843	0.926922
O	1.909968	0.072315	-1.248777
O	4.505017	-3.437937	0.464128
O	2.027518	-3.662035	0.460883
O	-4.357046	-1.676158	-1.394543
O	-4.445022	-0.409484	0.753305
C	-0.508929	3.789525	0.125519
C	-1.448027	4.003414	-1.071927
C	-2.679779	4.650503	-0.447545
C	-2.059798	5.432537	0.696144
C	-0.419062	2.367778	0.633912
C	3.092723	-1.697967	-0.257047
C	5.453599	-0.341803	-1.189539
C	4.220041	0.485907	-0.870340
C	5.609352	-1.468141	-0.184195
C	2.972291	-0.354790	-0.831811
C	4.348517	-2.234474	0.006261
C	1.933631	-2.496270	0.064969
C	-1.260168	-0.504318	0.729854
C	-1.717846	0.638788	1.614535
C	0.545625	-1.950774	-0.063954
C	-2.059269	-1.051268	-0.288798
C	0.036016	-1.008594	0.823252
C	-0.276084	-2.464485	-1.046902
C	-1.580790	-2.020018	-1.156336
C	-3.787899	0.879348	-1.451096
H	0.515825	4.077733	-0.141122
H	-0.986255	4.687920	-1.785938
H	-1.665120	3.079457	-1.608402
H	-3.375351	3.899107	-0.069614
H	-3.224014	5.291697	-1.140840
H	-1.697011	6.407770	0.345216
H	-2.747751	5.612791	1.525046
H	0.084899	1.762903	-0.129691
H	0.212457	2.348634	1.531894
H	5.374446	-0.754401	-2.198065
H	6.342975	0.287878	-1.173801
H	4.081537	1.295821	-1.586931
H	4.329773	0.945383	0.119669
H	5.880175	-1.061293	0.798012
H	6.409283	-2.155347	-0.465336
H	-1.096401	0.690079	2.511731
H	-2.736326	0.476408	1.953708
H	0.097919	-3.208598	-1.737653
H	-2.212443	-2.439440	-1.925449
H	-3.351074	1.670511	-0.849379
H	-4.827367	1.116980	-1.681890
H	-3.227677	0.743563	-2.373889
H	3.595461	-3.847634	0.576196

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	1.736011
S2	O9	1.459851
S2	C25	1.802197
S2	C29	1.771631
S2	O8	1.461304
O3	C10	1.422585
O3	C13	1.415970
O4	C14	1.412583
O4	C23	1.407498
O5	C19	1.218528
O6	C20	1.297096
O6	H52	1.003844
O7	C21	1.234735
C10	C14	1.512582
C10	C11	1.536727
C10	H30	1.097398
C11	H32	1.090244
C11	H31	1.091601
C11	C12	1.525054
C12	H34	1.089945
C12	H33	1.091443
C12	C13	1.517886
C13	H36	1.092176
C13	H35	1.098109
C14	H38	1.097977
C14	H37	1.096786
C15	C20	1.390751
C15	C21	1.443772
C15	C19	1.465941
C16	H39	1.092532
C16	H40	1.089833
C16	C17	1.519427
C16	C18	1.517766
C17	C19	1.505037
C17	H41	1.090251
C17	H42	1.096940
C18	C20	1.487698
C18	H44	1.091413
C18	H43	1.097088
C21	C24	1.496913
C22	C23	1.516186
C22	C25	1.405478
C22	C26	1.393955
C23	H45	1.092605
C23	H46	1.085683
C24	C26	1.390877
C24	C27	1.380323
C25	C28	1.385655
C27	H47	1.081998
C27	C28	1.382673
C28	H48	1.080016
C29	H49	1.085734
C29	H51	1.088041
C29	H50	1.090976

Solvation input


CPCM Dielectric	-0.04725813Eh
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	-2161.10533182	Eh
Nuclear Repulsion	3389.28516291	Eh
Electronic Energy	-5550.39049474	Eh
One Electron Energy	-9708.79692778	Eh
Two Electron Energy	4158.40643304	Eh
Potential Energy	-4315.16128517	Eh
Kinetic Energy	2154.05595335	Eh
Virial Ratio	2.00327261
Dispersion correction	-0.032512688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01375	0.10058	4.11432
y	29.26929	-27.92844	1.34085
z	-12.37033	10.64551	-1.72481
μ [Debye]			11.84067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10533182	Eh
Final Single Point Energy	-2161.13784451
CPCM Dielectric	-0.04725813	Eh
Nuclear Repulsion	3389.28516291	Eh
Dispersion correction	-0.032512688	Eh

Report data

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