tefuryltrione_CONF607_octanol

Title:	tefuryltrione_CONF607_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376464
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_CONF607_octanol
Cl	0.905021	0.079325	-1.731028
S	-4.055767	-1.203898	0.319778
O	-1.317805	4.635367	-0.100412
O	-1.383273	1.869310	-0.845866
O	1.567288	-0.040702	1.660357
O	4.572379	-2.764673	-0.659837
O	2.137948	-3.358858	-0.647717
O	-4.518238	-2.193655	1.288959
O	-4.403884	0.193364	0.560735
C	-1.202759	3.577147	0.836796
C	0.297242	3.409156	1.070221
C	0.915179	3.821899	-0.263035
C	-0.111624	4.801829	-0.833396
C	-1.936168	2.336310	0.364722
C	2.935668	-1.370226	0.302539
C	4.864683	0.705357	0.291901
C	3.754244	0.815617	1.318771
C	5.366469	-0.726604	0.218592
C	2.648858	-0.190638	1.118126
C	4.244054	-1.663005	-0.056824
C	1.889367	-2.266688	-0.130602
C	-1.485269	-0.530478	-0.615584
C	-1.979225	0.702877	-1.348402
C	0.441976	-1.904544	0.001942
C	-2.272985	-1.383016	0.168450
C	-0.127768	-0.844001	-0.692001
C	-0.374802	-2.719209	0.767134
C	-1.730598	-2.464985	0.846860
C	-4.659759	-1.690218	-1.277962
H	-1.707402	3.885004	1.759547
H	0.617441	4.085475	1.865365
H	0.565852	2.398606	1.376039
H	1.045377	2.960267	-0.915221
H	1.892592	4.288406	-0.139410
H	0.221979	5.838519	-0.724043
H	-0.292009	4.628300	-1.898484
H	-1.876319	1.579473	1.158061
H	-2.998163	2.578061	0.229512
H	4.499027	1.015009	-0.690096
H	5.686105	1.372867	0.551145
H	3.309040	1.812669	1.325748
H	4.158206	0.651278	2.324559
H	5.828003	-1.019795	1.168943
H	6.129857	-0.851986	-0.551127
H	-3.066270	0.784815	-1.326963
H	-1.697304	0.624341	-2.400312
H	0.045434	-3.557478	1.306883
H	-2.353655	-3.119044	1.439450
H	-4.280871	-1.026719	-2.052722
H	-5.748278	-1.627655	-1.244573
H	-4.355180	-2.715064	-1.482896
H	3.743452	-3.311517	-0.779767

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	1.731693
S2	O9	1.459995
S2	C25	1.798137
S2	O8	1.460414
S2	C29	1.775975
O3	C10	1.418247
O3	C13	1.421213
O4	C23	1.402949
O4	C14	1.410427
O5	C19	1.219134
O6	C20	1.298112
O6	H52	1.000271
O7	C21	1.233708
C10	H30	1.095860
C10	C14	1.516713
C10	C11	1.527322
C11	H31	1.091874
C11	H32	1.089444
C11	C12	1.526360
C12	H34	1.090068
C12	H33	1.088443
C12	C13	1.529673
C13	H35	1.094521
C13	H36	1.094104
C14	H37	1.098076
C14	H38	1.097524
C15	C19	1.462488
C15	C20	1.388069
C15	C21	1.444299
C16	H39	1.092660
C16	H40	1.089730
C16	C17	1.516474
C16	C18	1.519104
C17	H41	1.091956
C17	H42	1.096267
C17	C19	1.508206
C18	H43	1.096422
C18	C20	1.487453
C18	H44	1.091306
C21	C24	1.497884
C22	C25	1.400724
C22	C26	1.395330
C22	C23	1.517293
C23	H45	1.090340
C23	H46	1.091862
C24	C26	1.389574
C24	C27	1.384314
C25	C28	1.387473
C27	C28	1.381727
C27	H47	1.081953
C28	H48	1.080350
C29	H49	1.088136
C29	H50	1.090827
C29	H51	1.088612

Solvation input


CPCM Dielectric	-0.04941405Eh
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	-2161.10407606	Eh
Nuclear Repulsion	3439.77314621	Eh
Electronic Energy	-5600.87722227	Eh
One Electron Energy	-9810.40369977	Eh
Two Electron Energy	4209.52647750	Eh
Potential Energy	-4315.15168849	Eh
Kinetic Energy	2154.04761243	Eh
Virial Ratio	2.00327591
Dispersion correction	-0.033737032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83265	-4.59608	3.23657
y	20.40680	-21.35517	-0.94837
z	2.87227	-4.18889	-1.31662
μ [Debye]			9.20267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10407606	Eh
Final Single Point Energy	-2161.1378131
CPCM Dielectric	-0.04941405	Eh
Nuclear Repulsion	3439.77314621	Eh
Dispersion correction	-0.033737032	Eh

Report data

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