tefuryltrione_CONF242_octanol

Title:	tefuryltrione_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376535
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_CONF242_octanol
Cl	0.668397	-0.476495	2.072295
S	-4.016144	-1.246516	-0.732495
O	-1.392606	4.534855	-0.250351
O	-1.503234	1.446837	1.589701
O	1.557282	0.353995	-1.207590
O	4.556758	-2.787577	0.551130
O	2.149431	-3.398966	0.325966
O	-4.399738	-2.250280	-1.720344
O	-4.673413	-1.280515	0.571838
C	-0.982426	3.594051	0.734322
C	0.533421	3.461892	0.590257
C	0.759414	3.831278	-0.871743
C	-0.297405	4.901121	-1.078871
C	-1.737422	2.295767	0.489547
C	2.933789	-1.247443	-0.183405
C	4.851698	0.804792	0.257495
C	3.771649	1.080976	-0.770815
C	5.357420	-0.619186	0.112282
C	2.648775	0.075402	-0.740339
C	4.235099	-1.592890	0.161911
C	1.896265	-2.235116	0.003637
C	-1.575939	-0.757523	0.574545
C	-2.198849	0.229930	1.547142
C	0.452215	-1.890353	-0.179602
C	-2.243903	-1.384084	-0.486782
C	-0.224716	-1.070183	0.713515
C	-0.241843	-2.477168	-1.222066
C	-1.592933	-2.232176	-1.371301
C	-4.258727	0.346765	-1.476988
H	-1.259585	3.971490	1.725447
H	1.038691	4.174437	1.245861
H	0.893817	2.466360	0.849198
H	0.583813	2.974505	-1.524348
H	1.765819	4.199502	-1.070696
H	0.084166	5.887125	-0.786433
H	-0.642910	4.972904	-2.112817
H	-2.809825	2.518142	0.397819
H	-1.412126	1.835133	-0.454895
H	5.677730	1.504916	0.135284
H	4.455537	0.951855	1.265257
H	4.199839	1.051192	-1.779920
H	3.342516	2.076935	-0.646712
H	6.083400	-0.876405	0.885448
H	5.867406	-0.747306	-0.850194
H	-2.164486	-0.197312	2.552389
H	-3.252311	0.403509	1.326738
H	0.269226	-3.127464	-1.919661
H	-2.128879	-2.707179	-2.180227
H	-3.978321	1.138565	-0.788269
H	-5.319741	0.432472	-1.715288
H	-3.668615	0.413709	-2.389186
H	3.729687	-3.353888	0.529408

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	1.731011
S2	C25	1.794474
S2	C29	1.775292
S2	O8	1.459634
S2	O9	1.460973
O3	C10	1.422301
O3	C13	1.421289
O4	C14	1.409207
O4	C23	1.402339
O5	C19	1.219547
O6	C20	1.297009
O6	H52	1.002610
O7	C21	1.233911
C10	H30	1.096178
C10	C14	1.521669
C10	C11	1.528402
C11	H31	1.092170
C11	H32	1.089963
C11	C12	1.524783
C12	H34	1.089964
C12	H33	1.091233
C12	C13	1.518003
C13	H36	1.092507
C13	H35	1.096960
C14	H37	1.099051
C14	H38	1.099987
C15	C20	1.389958
C15	C19	1.463327
C15	C21	1.444624
C16	H39	1.089696
C16	H40	1.092774
C16	C17	1.516643
C16	C18	1.518076
C17	H42	1.091554
C17	H41	1.096598
C17	C19	1.507632
C18	C20	1.486663
C18	H44	1.096750
C18	H43	1.091327
C21	C24	1.495901
C22	C25	1.401845
C22	C26	1.393870
C22	C23	1.519548
C23	H45	1.092812
C23	H46	1.090179
C24	C26	1.388730
C24	C27	1.383040
C25	C28	1.387586
C27	H47	1.081996
C27	C28	1.381208
C28	H48	1.080383
C29	H51	1.088494
C29	H49	1.086236
C29	H50	1.090818

Solvation input


CPCM Dielectric	-0.04878172Eh
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	-2161.10478348	Eh
Nuclear Repulsion	3430.80837523	Eh
Electronic Energy	-5591.91315871	Eh
One Electron Energy	-9791.60716951	Eh
Two Electron Energy	4199.69401081	Eh
Potential Energy	-4315.16325675	Eh
Kinetic Energy	2154.05847327	Eh
Virial Ratio	2.00327118
Dispersion correction	-0.033746244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.17211	-6.16707	4.00504
y	29.62189	-27.72662	1.89527
z	-9.70744	8.56406	-1.14338
μ [Debye]			11.63125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10478348	Eh
Final Single Point Energy	-2161.13852972
CPCM Dielectric	-0.04878172	Eh
Nuclear Repulsion	3430.80837523	Eh
Dispersion correction	-0.033746244	Eh

Report data

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