tefuryltrione_CONF180_water

Title:	tefuryltrione_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376426
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_CONF180_water
Cl	1.627476	-0.267199	-1.873704
S	-3.386093	-0.179999	0.530669
O	-2.637732	4.016339	0.872414
O	-1.272989	2.052401	-0.609202
O	2.315232	-0.386238	1.431386
O	4.475764	-3.968434	-0.699471
O	2.001161	-3.815738	-0.816780
O	-3.879417	0.657626	-0.559257
O	-4.232737	-1.306929	0.924677
C	-1.807446	4.348817	-0.226234
C	-2.451564	5.595341	-0.820509
C	-3.945900	5.328214	-0.620925
C	-3.987987	4.333183	0.547634
C	-1.728526	3.226975	-1.245506
C	3.288532	-2.167328	0.246772
C	5.756194	-1.359107	1.483064
C	4.683012	-0.309041	1.254772
C	5.812028	-2.317897	0.308746
C	3.330200	-0.921246	1.015221
C	4.469132	-2.842381	-0.052900
C	2.049860	-2.723317	-0.238298
C	-0.836355	-0.264574	-0.714590
C	-1.153439	0.975531	-1.508071
C	0.740072	-2.017812	-0.072539
C	-1.753299	-0.848639	0.172790
C	0.407075	-0.886910	-0.810245
C	-0.204127	-2.580047	0.764644
C	-1.448333	-1.992108	0.894512
C	-3.095890	0.812220	1.970642
H	-0.806678	4.543316	0.169212
H	-2.133116	6.476162	-0.261592
H	-2.183999	5.754502	-1.865249
H	-4.389899	4.894196	-1.516478
H	-4.496151	6.240821	-0.396723
H	-4.457299	4.753342	1.438945
H	-4.541290	3.428247	0.279432
H	-2.704625	3.051867	-1.718570
H	-1.038190	3.529025	-2.043408
H	6.726611	-0.881931	1.612112
H	5.547749	-1.911245	2.401609
H	4.928558	0.280020	0.363105
H	4.615988	0.386306	2.091252
H	6.486297	-3.154132	0.497618
H	6.195394	-1.801498	-0.579742
H	-2.070949	0.823107	-2.081672
H	-0.368143	1.174588	-2.240477
H	0.031424	-3.469888	1.332766
H	-2.167678	-2.439253	1.565605
H	-4.040970	1.284215	2.240809
H	-2.346988	1.566295	1.754633
H	-2.759975	0.166951	2.779497
H	3.523780	-4.209382	-0.906273

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	1.733311
S2	C25	1.800326
S2	O8	1.460453
S2	C29	1.772636
S2	O9	1.463564
O3	C13	1.424451
O3	C10	1.416666
O4	C23	1.407802
O4	C14	1.411390
O5	C19	1.220486
O6	H52	1.003542
O6	C20	1.298497
O7	C21	1.237092
C10	C11	1.523769
C10	C14	1.517786
C10	H30	1.093501
C11	H31	1.090708
C11	H32	1.090140
C11	C12	1.531088
C12	H34	1.088988
C12	H33	1.089735
C12	C13	1.535379
C13	H35	1.091431
C13	H36	1.094068
C14	H38	1.097472
C14	H37	1.098736
C15	C21	1.441778
C15	C20	1.392593
C15	C19	1.464572
C16	C17	1.518708
C16	H39	1.089064
C16	H40	1.091802
C16	C18	1.517043
C17	C19	1.504088
C17	H42	1.089816
C17	H41	1.096520
C18	H44	1.096836
C18	H43	1.090688
C18	C20	1.486352
C21	C24	1.496916
C22	C26	1.393761
C22	C25	1.403339
C22	C23	1.505993
C23	H45	1.092738
C23	H46	1.092123
C24	C27	1.381483
C24	C26	1.390696
C25	C28	1.386149
C27	H47	1.081695
C27	C28	1.382240
C28	H48	1.080630
C29	H51	1.087868
C29	H49	1.090388
C29	H50	1.084501

Solvation input


CPCM Dielectric	-0.05955984Eh
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	-2161.10207696	Eh
Nuclear Repulsion	3333.53363855	Eh
Electronic Energy	-5494.63571551	Eh
One Electron Energy	-9599.16059005	Eh
Two Electron Energy	4104.52487455	Eh
Potential Energy	-4315.15932265	Eh
Kinetic Energy	2154.05724569	Eh
Virial Ratio	2.00327049
Dispersion correction	-0.031016335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09125	7.92088	3.82963
y	28.36513	-27.34040	1.02473
z	7.46608	-7.30573	0.16035
μ [Debye]			10.08484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10207696	Eh
Final Single Point Energy	-2161.13309329
CPCM Dielectric	-0.05955984	Eh
Nuclear Repulsion	3333.53363855	Eh
Dispersion correction	-0.031016335	Eh

Report data

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