tefuryltrione_CONF644_octanol

Title:	tefuryltrione_CONF644_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376455
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_CONF644_octanol
Cl	1.207798	1.002658	1.222876
S	-3.845481	-1.021386	0.287890
O	-2.354912	4.314130	-2.080678
O	-1.433111	2.426142	0.851978
O	1.536226	-2.363875	1.885847
O	4.841341	-1.062798	-1.178538
O	2.452156	-0.769039	-1.778806
O	-4.431404	0.303562	0.103340
O	-4.348439	-2.106495	-0.549562
C	-1.544052	3.943871	-0.972191
C	-0.149253	3.705487	-1.543950
C	-0.458635	3.212393	-2.952465
C	-1.683730	4.041037	-3.305955
C	-2.157776	2.709545	-0.326099
C	3.102479	-1.584308	0.320554
C	5.075665	-1.762768	2.368450
C	3.802966	-2.567117	2.555375
C	5.539060	-1.844840	0.926054
C	2.704723	-2.163582	1.604729
C	4.448385	-1.480115	-0.015786
C	2.129846	-1.135662	-0.644440
C	-1.260131	0.027356	0.662306
C	-1.764019	1.209864	1.467776
C	0.665674	-1.092986	-0.337945
C	-2.064803	-0.950050	0.063458
C	0.112889	-0.096700	0.454326
C	-0.170381	-2.003893	-0.958285
C	-1.532528	-1.952655	-0.734369
C	-4.038417	-1.517012	1.982505
H	-1.548946	4.763674	-0.245383
H	0.405816	4.645569	-1.582557
H	0.438110	3.001608	-0.955359
H	-0.689786	2.145540	-2.950883
H	0.361577	3.370639	-3.652046
H	-1.392235	4.983080	-3.783095
H	-2.366193	3.524335	-3.984431
H	-3.213107	2.901876	-0.094635
H	-2.125697	1.868845	-1.032273
H	4.902108	-0.719024	2.639445
H	5.858342	-2.135614	3.028031
H	3.422178	-2.489417	3.574480
H	4.006465	-3.629892	2.377637
H	5.856011	-2.866212	0.684115
H	6.399571	-1.200581	0.736921
H	-1.279634	1.205631	2.446279
H	-2.836641	1.149340	1.653507
H	0.241237	-2.775331	-1.595705
H	-2.169780	-2.693708	-1.194541
H	-3.556669	-2.481582	2.131908
H	-5.108927	-1.604860	2.172796
H	-3.608073	-0.776180	2.653022
H	4.023050	-0.867595	-1.728108

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	1.731497
S2	O8	1.460429
S2	O9	1.460053
S2	C25	1.796183
S2	C29	1.776116
O3	C13	1.423506
O3	C10	1.422438
O4	C23	1.402868
O4	C14	1.411851
O5	C19	1.218413
O6	H52	1.004854
O6	C20	1.296364
O7	C21	1.234942
C10	H30	1.095605
C10	C14	1.522384
C10	C11	1.526172
C11	H32	1.089440
C11	H31	1.092404
C11	C12	1.524065
C12	H33	1.091608
C12	C13	1.520679
C12	H34	1.089588
C13	H35	1.095480
C13	H36	1.092276
C14	H38	1.098402
C14	H37	1.097402
C15	C20	1.391202
C15	C19	1.463856
C15	C21	1.441704
C16	H40	1.089332
C16	C17	1.517129
C16	C18	1.517227
C16	H39	1.092228
C17	H42	1.096583
C17	H41	1.090693
C17	C19	1.507550
C18	H44	1.091476
C18	C20	1.486492
C18	H43	1.096446
C21	C24	1.496516
C22	C23	1.516908
C22	C25	1.400514
C22	C26	1.394213
C23	H45	1.091840
C23	H46	1.090265
C24	C27	1.383315
C24	C26	1.387750
C25	C28	1.387466
C27	H47	1.082058
C27	C28	1.381379
C28	H48	1.080281
C29	H49	1.088484
C29	H51	1.087943
C29	H50	1.090834

Solvation input


CPCM Dielectric	-0.05011116Eh
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	-2161.10563882	Eh
Nuclear Repulsion	3379.76543880	Eh
Electronic Energy	-5540.87107762	Eh
One Electron Energy	-9690.19247871	Eh
Two Electron Energy	4149.32140109	Eh
Potential Energy	-4315.16734453	Eh
Kinetic Energy	2154.06170572	Eh
Virial Ratio	2.00327007
Dispersion correction	-0.031512875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.31051	-0.36376	3.94675
y	7.05250	-8.91768	-1.86518
z	-1.26617	3.12287	1.85670
μ [Debye]			12.05762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10563882	Eh
Final Single Point Energy	-2161.13715169
CPCM Dielectric	-0.05011116	Eh
Nuclear Repulsion	3379.7654388	Eh
Dispersion correction	-0.031512875	Eh

Report data

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