tefuryltrione_CONF566_octanol

Title:	tefuryltrione_CONF566_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376472
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_CONF566_octanol
Cl	0.889274	0.092747	-1.784320
S	-3.906887	-1.269880	0.569487
O	-2.013532	5.236919	-0.631996
O	-1.636968	1.658448	-0.552939
O	1.644749	-0.190796	1.506030
O	4.620642	-2.918278	-0.895798
O	2.190217	-3.271275	-1.172803
O	-4.650008	-1.154780	-0.682954
O	-4.307230	-2.317083	1.505167
C	-1.626652	3.969323	-0.114845
C	-0.123914	4.050123	0.158478
C	0.092558	5.548198	0.340422
C	-0.899261	6.117320	-0.657773
C	-2.014255	2.894946	-1.112528
C	3.036052	-1.595596	0.234355
C	5.198114	-0.566914	1.814375
C	3.962666	0.298593	1.642794
C	5.530204	-1.273681	0.513207
C	2.772945	-0.488682	1.158866
C	4.345673	-1.960074	-0.068357
C	1.970760	-2.325928	-0.407573
C	-1.450643	-0.663493	-0.648550
C	-2.030876	0.550189	-1.322655
C	0.529619	-2.001815	-0.167274
C	-2.164478	-1.509897	0.208299
C	-0.093114	-0.932106	-0.795021
C	-0.223159	-2.849892	0.623972
C	-1.567221	-2.595419	0.829129
C	-3.978765	0.269423	1.450713
H	-2.171763	3.793442	0.822164
H	0.171856	3.462112	1.026672
H	0.446921	3.683442	-0.699618
H	1.116363	5.864244	0.141057
H	-0.162416	5.857146	1.356869
H	-1.239898	7.124085	-0.405867
H	-0.462210	6.155219	-1.663343
H	-3.095098	2.923304	-1.308498
H	-1.501075	3.065659	-2.070262
H	6.045078	0.043389	2.126948
H	5.030093	-1.304028	2.603073
H	4.156890	1.079208	0.897110
H	3.693628	0.804970	2.570269
H	6.335456	-1.999763	0.638582
H	5.878913	-0.549251	-0.232881
H	-3.117942	0.492613	-1.411267
H	-1.651836	0.618217	-2.349572
H	0.241993	-3.700160	1.104984
H	-2.135195	-3.248337	1.475897
H	-3.362635	0.196537	2.344853
H	-5.021493	0.420387	1.732678
H	-3.644625	1.097949	0.833234
H	3.748448	-3.297879	-1.227031

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	1.730353
S2	C25	1.795565
S2	O8	1.460851
S2	C29	1.775156
S2	O9	1.460276
O3	C13	1.420342
O3	C10	1.422646
O4	C14	1.408692
O4	C23	1.405654
O5	C19	1.217409
O6	C20	1.295539
O6	H52	1.007241
O7	C21	1.235888
C10	C11	1.529528
C10	H30	1.098210
C10	C14	1.516540
C11	H31	1.089494
C11	H32	1.093909
C11	C12	1.524530
C12	H33	1.089866
C12	H34	1.092532
C12	C13	1.517893
C13	H36	1.097097
C13	H35	1.092276
C14	H38	1.099887
C14	H37	1.098831
C15	C20	1.392690
C15	C21	1.442326
C15	C19	1.466017
C16	C17	1.518181
C16	H39	1.089734
C16	H40	1.092526
C16	C18	1.517512
C17	H42	1.090417
C17	C19	1.506461
C17	H41	1.096872
C18	C20	1.487436
C18	H43	1.091487
C18	H44	1.096834
C21	C24	1.496556
C22	C25	1.400054
C22	C23	1.504697
C22	C26	1.391579
C23	H46	1.096749
C23	H45	1.092190
C24	C26	1.387854
C24	C27	1.382743
C25	C28	1.385822
C27	C28	1.383238
C27	H47	1.081986
C28	H48	1.080373
C29	H49	1.088308
C29	H50	1.090677
C29	H51	1.085995

Solvation input


CPCM Dielectric	-0.04933422Eh
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	-2161.10882852	Eh
Nuclear Repulsion	3329.96266366	Eh
Electronic Energy	-5491.07149218	Eh
One Electron Energy	-9590.38883155	Eh
Two Electron Energy	4099.31733937	Eh
Potential Energy	-4315.17329312	Eh
Kinetic Energy	2154.06446460	Eh
Virial Ratio	2.00327027
Dispersion correction	-0.029824991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.29179	-3.93295	4.35884
y	30.09816	-28.42085	1.67731
z	10.48894	-9.44279	1.04615
μ [Debye]			12.16544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10882852	Eh
Final Single Point Energy	-2161.13865351
CPCM Dielectric	-0.04933422	Eh
Nuclear Repulsion	3329.96266366	Eh
Dispersion correction	-0.029824991	Eh

Report data

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