tefuryltrione_CONF46_octanol

Title:	tefuryltrione_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376497
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_CONF46_octanol
Cl	1.013398	-0.472215	-2.189733
S	-3.969484	-0.838539	0.242556
O	-2.055674	3.222114	0.901273
O	-2.314974	1.608405	-1.524026
O	1.893514	0.568864	0.930860
O	4.508212	-3.138331	-0.212651
O	2.039518	-3.398057	-0.040526
O	-4.529034	-0.913989	-1.104076
O	-4.441246	-1.817653	1.220733
C	-0.935030	2.689661	0.199004
C	0.214676	3.683356	0.403230
C	-0.229172	4.478837	1.624707
C	-1.733757	4.497652	1.432631
C	-1.255935	2.515966	-1.273366
C	3.077886	-1.313201	0.198399
C	5.266575	0.390656	-0.422710
C	4.193916	0.953582	0.490672
C	5.573226	-1.046580	-0.041153
C	2.952394	0.099331	0.550660
C	4.334215	-1.868629	-0.017935
C	1.925902	-2.176252	0.097213
C	-1.390668	-0.554392	-0.908862
C	-1.945545	0.338006	-2.000803
C	0.519182	-1.661944	0.146681
C	-2.175775	-1.017766	0.161044
C	-0.044110	-0.915461	-0.884485
C	-0.284850	-2.072469	1.192714
C	-1.630400	-1.753791	1.200010
C	-4.281084	0.769782	0.914073
H	-0.690606	1.719040	0.644684
H	1.169419	3.178444	0.538321
H	0.311124	4.344181	-0.463692
H	0.202530	5.478692	1.668251
H	0.035106	3.956207	2.546813
H	-2.292964	4.641823	2.359383
H	-2.025695	5.297374	0.739539
H	-1.556965	3.484549	-1.686708
H	-0.344579	2.215841	-1.803705
H	4.934009	0.430552	-1.462771
H	6.172932	0.991856	-0.355157
H	3.900672	1.962346	0.194841
H	4.579928	1.030254	1.514140
H	6.022195	-1.088845	0.958596
H	6.290080	-1.506613	-0.723590
H	-2.835845	-0.111626	-2.432209
H	-1.223794	0.428249	-2.814077
H	0.130632	-2.657627	2.002454
H	-2.244527	-2.105076	2.016441
H	-3.759272	0.877234	1.862508
H	-5.357950	0.829934	1.078800
H	-3.970346	1.534963	0.212147
H	3.610733	-3.584066	-0.161091

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	1.737372
S2	C29	1.770516
S2	O9	1.462209
S2	O8	1.460208
S2	C25	1.804483
O3	C13	1.418791
O3	C10	1.425669
O4	C14	1.417061
O4	C23	1.406310
O5	C19	1.219114
O6	C20	1.296276
O6	H52	1.003398
O7	C21	1.234783
C10	H30	1.095664
C10	C14	1.516912
C10	C11	1.533285
C11	H32	1.094324
C11	H31	1.088448
C11	C12	1.523744
C12	C13	1.516912
C12	H33	1.089942
C12	H34	1.092366
C13	H36	1.097798
C13	H35	1.091956
C14	H38	1.096314
C14	H37	1.095273
C15	C19	1.461192
C15	C20	1.390562
C15	C21	1.442970
C16	C17	1.517152
C16	H39	1.092666
C16	H40	1.089719
C16	C18	1.518311
C17	C19	1.508218
C17	H42	1.096527
C17	H41	1.091381
C18	C20	1.487095
C18	H44	1.091435
C18	H43	1.096749
C21	C24	1.498606
C22	C26	1.394340
C22	C23	1.515453
C22	C25	1.405634
C23	H46	1.091093
C23	H45	1.086699
C24	C26	1.392063
C24	C27	1.381732
C25	C28	1.385142
C27	C28	1.382792
C27	H47	1.081995
C28	H48	1.080330
C29	H49	1.087825
C29	H50	1.091052
C29	H51	1.083864

Solvation input


CPCM Dielectric	-0.04507416Eh
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	-2161.10388235	Eh
Nuclear Repulsion	3437.60853411	Eh
Electronic Energy	-5598.71241646	Eh
One Electron Energy	-9805.99803318	Eh
Two Electron Energy	4207.28561672	Eh
Potential Energy	-4315.15496267	Eh
Kinetic Energy	2154.05108032	Eh
Virial Ratio	2.00327420
Dispersion correction	-0.033713712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63445	-4.54354	5.09090
y	30.07557	-27.72827	2.34731
z	10.06448	-9.38847	0.67602
μ [Debye]			14.35252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10388235	Eh
Final Single Point Energy	-2161.13759606
CPCM Dielectric	-0.04507416	Eh
Nuclear Repulsion	3437.60853411	Eh
Dispersion correction	-0.033713712	Eh

Report data

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