tefuryltrione_CONF204_water

Title:	tefuryltrione_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376421
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_CONF204_water
Cl	0.742831	-0.301821	1.954218
S	-4.028792	-1.158398	-0.632029
O	-1.605369	4.005847	-0.533995
O	-1.554187	1.565412	0.821410
O	1.510097	0.406625	-1.195370
O	4.571274	-2.757272	0.424387
O	2.180943	-3.412451	0.170526
O	-4.486166	-2.129231	-1.625279
O	-4.686633	-1.173561	0.674697
C	-1.146741	3.903416	0.814673
C	0.383523	3.770466	0.750146
C	0.717864	4.178941	-0.680729
C	-0.530862	3.741489	-1.424631
C	-1.837854	2.755256	1.520023
C	2.909836	-1.216543	-0.224928
C	4.784463	0.855479	0.307068
C	3.713235	1.142572	-0.726150
C	5.321226	-0.550621	0.115985
C	2.605410	0.122022	-0.734138
C	4.220768	-1.548794	0.102099
C	1.895260	-2.233707	-0.067040
C	-1.552392	-0.729372	0.592430
C	-2.095739	0.409666	1.413929
C	0.438738	-1.913817	-0.167307
C	-2.269247	-1.406302	-0.400028
C	-0.197231	-1.031825	0.697568
C	-0.311765	-2.575560	-1.124618
C	-1.667233	-2.328182	-1.241521
C	-4.157389	0.456260	-1.354598
H	-1.430487	4.821643	1.340981
H	0.866595	4.400712	1.495229
H	0.702641	2.743319	0.935639
H	1.618678	3.697170	-1.060640
H	0.853335	5.259378	-0.760155
H	-0.702328	4.293858	-2.350641
H	-0.478011	2.674100	-1.675170
H	-1.477914	2.704143	2.556835
H	-2.921473	2.929002	1.562527
H	5.596309	1.575929	0.218659
H	4.372364	0.957980	1.313272
H	4.154902	1.141082	-1.729437
H	3.268831	2.129054	-0.584208
H	6.033925	-0.825788	0.895313
H	5.854798	-0.630465	-0.838646
H	-1.783841	0.306185	2.459065
H	-3.185025	0.444560	1.427388
H	0.164024	-3.275652	-1.797964
H	-2.234818	-2.847629	-1.999477
H	-3.614372	0.464826	-2.297351
H	-3.757803	1.216768	-0.688237
H	-5.215593	0.646190	-1.534567
H	3.760266	-3.340999	0.365134

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	1.730836
S2	C25	1.792004
S2	C29	1.773630
S2	O8	1.462277
S2	O9	1.463051
O3	C10	1.428194
O3	C13	1.420452
O4	C14	1.408636
O4	C23	1.407162
O5	C19	1.222066
O6	H52	1.000991
O6	C20	1.298901
O7	C21	1.235917
C10	H30	1.095743
C10	C14	1.514407
C10	C11	1.537383
C11	H31	1.088906
C11	H32	1.091455
C11	C12	1.525136
C12	H34	1.091790
C12	H33	1.089909
C12	C13	1.517917
C13	H35	1.091791
C13	H36	1.097671
C14	H38	1.098282
C14	H37	1.098703
C15	C20	1.391359
C15	C19	1.464147
C15	C21	1.445308
C16	H39	1.089017
C16	H40	1.092144
C16	C17	1.515748
C16	C18	1.517150
C17	H42	1.091233
C17	H41	1.096201
C17	C19	1.506274
C18	H43	1.091334
C18	H44	1.096538
C18	C20	1.485783
C21	C24	1.494603
C22	C25	1.398960
C22	C26	1.392477
C22	C23	1.505820
C23	H45	1.095581
C23	H46	1.089928
C24	C26	1.389379
C24	C27	1.384775
C25	C28	1.385783
C27	H47	1.081619
C27	C28	1.382807
C28	H48	1.080035
C29	H49	1.087991
C29	H50	1.087234
C29	H51	1.090072

Solvation input


CPCM Dielectric	-0.06152118Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10364839	Eh
Nuclear Repulsion	3445.40154459	Eh
Electronic Energy	-5606.50519299	Eh
One Electron Energy	-9821.95483728	Eh
Two Electron Energy	4215.44964429	Eh
Potential Energy	-4315.15767351	Eh
Kinetic Energy	2154.05402512	Eh
Virial Ratio	2.00327272
Dispersion correction	-0.033199593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89528	-5.53414	4.36114
y	30.03300	-27.76725	2.26576
z	-5.38498	5.60439	0.21941
μ [Debye]			12.50434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10364839	Eh
Final Single Point Energy	-2161.13684799
CPCM Dielectric	-0.06152118	Eh
Nuclear Repulsion	3445.40154459	Eh
Dispersion correction	-0.033199593	Eh

Report data

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