tefuryltrione_CONF120_water

Title:	tefuryltrione_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376434
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_CONF120_water
Cl	1.515798	0.264798	-1.333311
S	-3.647745	-0.662338	0.380209
O	-1.690543	5.367317	-1.271001
O	-0.849835	2.033810	-0.013151
O	1.993257	-0.827460	1.844796
O	4.559226	-3.584267	-0.957505
O	2.111448	-3.421160	-1.334697
O	-4.218580	-0.041792	-0.815363
O	-4.334436	-1.840403	0.906887
C	-1.967382	4.001050	-0.967203
C	-3.084696	4.006798	0.071043
C	-3.780422	5.333002	-0.210092
C	-2.602165	6.214743	-0.578710
C	-0.672680	3.350559	-0.493458
C	3.187290	-2.155117	0.319976
C	5.578045	-0.962147	1.325228
C	4.337857	-0.884254	2.195572
C	5.679749	-2.335106	0.688728
C	3.073712	-1.246683	1.460666
C	4.424281	-2.702616	-0.014927
C	2.037984	-2.561524	-0.447930
C	-1.010389	-0.262341	-0.515436
C	-1.325393	1.131132	-0.989870
C	0.669326	-2.005208	-0.206301
C	-1.937195	-1.124703	0.084715
C	0.294524	-0.736975	-0.628437
C	-0.285838	-2.839957	0.345687
C	-1.585251	-2.396747	0.507987
C	-3.547020	0.540205	1.675751
H	-2.317631	3.513122	-1.885960
H	-3.743759	3.144347	-0.029555
H	-2.675882	4.000109	1.085514
H	-4.337837	5.716755	0.643587
H	-4.471305	5.238153	-1.050312
H	-2.870899	7.049660	-1.228748
H	-2.130567	6.628057	0.320348
H	0.070875	3.360646	-1.301831
H	-0.267383	3.925160	0.342775
H	5.538974	-0.197546	0.546455
H	6.468422	-0.765988	1.920964
H	4.212061	0.106084	2.634224
H	4.429848	-1.588928	3.030811
H	5.856785	-3.097789	1.456569
H	6.512315	-2.400834	-0.013140
H	-2.392049	1.259608	-1.165169
H	-0.836570	1.300342	-1.956446
H	-0.015441	-3.836623	0.667517
H	-2.309695	-3.055126	0.963626
H	-2.921446	1.376678	1.375443
H	-3.134193	0.068315	2.565183
H	-4.561134	0.888133	1.873949
H	3.649245	-3.768438	-1.339195

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	1.729713
S2	C25	1.796407
S2	O8	1.462984
S2	C29	1.770504
S2	O9	1.461770
O3	C10	1.426751
O3	C13	1.424237
O4	C23	1.412432
O4	C14	1.412766
O5	C19	1.220937
O6	H52	1.003828
O6	C20	1.297679
O7	C21	1.237225
C10	H30	1.097662
C10	C11	1.525247
C10	C14	1.524410
C11	C12	1.523774
C11	H32	1.093766
C11	H31	1.090094
C12	H33	1.089379
C12	C13	1.517114
C12	H34	1.091918
C13	H35	1.091721
C13	H36	1.096147
C14	H37	1.098382
C14	H38	1.092574
C15	C21	1.440747
C15	C20	1.393579
C15	C19	1.462643
C16	H40	1.089106
C16	C17	1.517113
C16	H39	1.092075
C16	C18	1.516737
C17	H42	1.096655
C17	H41	1.090417
C17	C19	1.506487
C18	H44	1.090919
C18	H43	1.096634
C18	C20	1.485394
C21	C24	1.497029
C22	C25	1.401006
C22	C23	1.505351
C22	C26	1.393142
C23	H46	1.096289
C23	H45	1.088573
C24	C27	1.383414
C24	C26	1.388197
C25	C28	1.386045
C27	H47	1.081680
C27	C28	1.382480
C28	H48	1.079763
C29	H50	1.088208
C29	H51	1.090304
C29	H49	1.086837

Solvation input


CPCM Dielectric	-0.06108158Eh
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	-2161.10303766	Eh
Nuclear Repulsion	3312.87027499	Eh
Electronic Energy	-5473.97331265	Eh
One Electron Energy	-9556.39883477	Eh
Two Electron Energy	4082.42552212	Eh
Potential Energy	-4315.15631924	Eh
Kinetic Energy	2154.05328158	Eh
Virial Ratio	2.00327279
Dispersion correction	-0.030663448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41069	6.65187	3.24118
y	26.31356	-25.77349	0.54008
z	11.00558	-9.13681	1.86877
μ [Debye]			9.60829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10303766	Eh
Final Single Point Energy	-2161.13370111
CPCM Dielectric	-0.06108158	Eh
Nuclear Repulsion	3312.87027499	Eh
Dispersion correction	-0.030663448	Eh

Report data

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