tefuryltrione_CONF692_octanol

Title:	tefuryltrione_CONF692_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376448
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_CONF692_octanol
Cl	1.197316	0.959036	1.181641
S	-3.866488	-1.071595	0.320969
O	-2.366205	4.231377	-2.100472
O	-1.447508	2.371897	0.846079
O	1.519258	-2.419126	1.849368
O	4.809588	-1.101691	-1.222921
O	2.414336	-0.822651	-1.820458
O	-4.452947	0.254487	0.145996
O	-4.380729	-2.156143	-0.511029
C	-1.565665	3.862020	-0.981646
C	-0.158787	3.598651	-1.522720
C	-0.147951	4.402719	-2.817841
C	-1.581626	4.232752	-3.284047
C	-2.204014	2.660584	-0.310702
C	3.075098	-1.624860	0.281156
C	5.048145	-1.728846	2.329807
C	3.783418	-2.538674	2.544717
C	5.511310	-1.860600	0.890327
C	2.683755	-2.190969	1.573286
C	4.419655	-1.513539	-0.057120
C	2.097618	-1.185507	-0.683459
C	-1.276569	-0.024029	0.661618
C	-1.768483	1.158661	1.473187
C	0.636033	-1.141682	-0.365571
C	-2.088966	-1.001072	0.073202
C	0.093624	-0.144987	0.433180
C	-0.207900	-2.052367	-0.975481
C	-1.567140	-2.001596	-0.734262
C	-4.040082	-1.568673	2.015712
H	-1.550057	4.701602	-0.274417
H	0.618852	3.899025	-0.821882
H	-0.019582	2.534955	-1.736935
H	0.576829	4.038116	-3.545764
H	0.071404	5.454744	-2.621234
H	-1.927304	5.039161	-3.934540
H	-1.703341	3.288461	-3.829805
H	-3.246785	2.877512	-0.046465
H	-2.208451	1.818880	-1.016331
H	4.863540	-0.676921	2.560840
H	5.834030	-2.069264	3.003455
H	3.396041	-2.421695	3.557895
H	3.999975	-3.605885	2.414826
H	5.816574	-2.892904	0.681058
H	6.377558	-1.231076	0.679631
H	-1.267029	1.158411	2.443078
H	-2.837752	1.099111	1.677849
H	0.195573	-2.823356	-1.618626
H	-2.209862	-2.741912	-1.187901
H	-3.613704	-0.822971	2.683390
H	-3.546722	-2.527811	2.162220
H	-5.108122	-1.668829	2.213530
H	3.991068	-0.914646	-1.773740

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	1.731241
S2	C29	1.774648
S2	C25	1.796092
S2	O9	1.460448
S2	O8	1.460494
O3	C10	1.424451
O3	C13	1.420006
O4	C23	1.402937
O4	C14	1.412014
O5	C19	1.218331
O6	H52	1.004172
O6	C20	1.296441
O7	C21	1.234804
C10	H30	1.097868
C10	C14	1.516939
C10	C11	1.530173
C11	C12	1.524461
C11	H31	1.089092
C11	H32	1.093945
C12	H33	1.090006
C12	H34	1.092487
C12	C13	1.517123
C13	H36	1.097430
C13	H35	1.092213
C14	H37	1.097383
C14	H38	1.098361
C15	C20	1.390919
C15	C19	1.463977
C15	C21	1.441867
C16	H40	1.089634
C16	C17	1.517083
C16	C18	1.517888
C16	H39	1.092704
C17	H42	1.096680
C17	H41	1.090997
C17	C19	1.507924
C18	H44	1.091366
C18	C20	1.486546
C18	H43	1.096645
C21	C24	1.496397
C22	C25	1.400298
C22	C23	1.516370
C22	C26	1.394361
C23	H45	1.091854
C23	H46	1.090307
C24	C26	1.387664
C24	C27	1.383315
C25	C28	1.387569
C27	C28	1.381411
C27	H47	1.082058
C28	H48	1.080254
C29	H50	1.088492
C29	H49	1.087963
C29	H51	1.090813

Solvation input


CPCM Dielectric	-0.05031750Eh
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	-2161.10604953	Eh
Nuclear Repulsion	3366.26652563	Eh
Electronic Energy	-5527.37257516	Eh
One Electron Energy	-9663.34311340	Eh
Two Electron Energy	4135.97053824	Eh
Potential Energy	-4315.16622598	Eh
Kinetic Energy	2154.06017645	Eh
Virial Ratio	2.00327097
Dispersion correction	-0.031136589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.93324	-0.92728	4.00596
y	9.13602	-10.72690	-1.59088
z	-0.77533	2.66418	1.88885
μ [Debye]			11.96168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10604953	Eh
Final Single Point Energy	-2161.13718612
CPCM Dielectric	-0.0503175	Eh
Nuclear Repulsion	3366.26652563	Eh
Dispersion correction	-0.031136589	Eh

Report data

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