tefuryltrione_CONF255_octanol

Title:	tefuryltrione_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376529
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_CONF255_octanol
Cl	1.848404	0.743684	-0.932769
S	-3.528581	-0.392371	-0.086999
O	-2.511073	3.925031	1.680760
O	-1.718037	2.393409	-0.629892
O	1.685318	-2.565042	-1.740814
O	4.980773	-1.952938	1.547046
O	2.662505	-1.214921	2.015021
O	-3.841706	0.217574	-1.375354
O	-4.176257	-1.664482	0.228322
C	-1.483080	4.318028	0.777019
C	-2.147197	5.236512	-0.261033
C	-3.634956	4.938990	-0.101537
C	-3.717326	4.607090	1.376631
C	-0.812645	3.092421	0.196008
C	3.257783	-2.166054	-0.043643
C	5.069635	-3.752998	-1.609759
C	3.939327	-3.034843	-2.325987
C	5.639491	-2.881544	-0.506298
C	2.849878	-2.591151	-1.384912
C	4.578073	-2.317678	0.369804
C	2.330528	-1.551240	0.873705
C	-0.782492	0.154485	-0.524695
C	-1.131962	1.358041	-1.376013
C	0.902091	-1.280844	0.513970
C	-1.756381	-0.658128	0.079050
C	0.542786	-0.191732	-0.272235
C	-0.086848	-2.048307	1.096971
C	-1.416813	-1.744412	0.870633
C	-3.919212	0.746651	1.214386
H	-0.705455	4.861669	1.327785
H	-1.943729	6.280916	-0.017973
H	-1.779444	5.062602	-1.272359
H	-3.934985	4.083954	-0.709827
H	-4.270428	5.782249	-0.371685
H	-3.803952	5.522396	1.976870
H	-4.558493	3.959616	1.634086
H	0.062280	3.423360	-0.378775
H	-0.441098	2.455385	1.010705
H	4.705303	-4.691689	-1.186514
H	5.858501	-4.009103	-2.316646
H	3.499142	-3.656617	-3.106191
H	4.325638	-2.132168	-2.815964
H	6.182406	-2.030062	-0.934983
H	6.356903	-3.426648	0.110236
H	-1.842834	1.068872	-2.145435
H	-0.241386	1.715395	-1.896976
H	0.173428	-2.891858	1.722729
H	-2.179201	-2.360690	1.325374
H	-4.992616	0.935937	1.161445
H	-3.367470	1.672152	1.081325
H	-3.673864	0.294411	2.173669
H	4.191280	-1.571444	2.039199

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	1.736648
S2	O9	1.461909
S2	C25	1.799692
S2	O8	1.459431
S2	C29	1.773011
O3	C13	1.418713
O3	C10	1.424066
O4	C14	1.410838
O4	C23	1.404339
O5	C19	1.218010
O6	H52	1.005511
O6	C20	1.296573
O7	C21	1.235282
C10	H30	1.097082
C10	C14	1.513000
C10	C11	1.536950
C11	H31	1.091447
C11	H32	1.090077
C11	C12	1.525577
C12	H34	1.089904
C12	H33	1.091385
C12	C13	1.517209
C13	H35	1.097987
C13	H36	1.092276
C14	H37	1.097902
C14	H38	1.098905
C15	C20	1.391795
C15	C19	1.464956
C15	C21	1.441987
C16	H39	1.092252
C16	C17	1.518659
C16	H40	1.089765
C16	C18	1.517166
C17	H42	1.097331
C17	C19	1.506447
C17	H41	1.090451
C18	C20	1.487316
C18	H44	1.091757
C18	H43	1.097064
C21	C24	1.497650
C22	C25	1.404745
C22	C23	1.515064
C22	C26	1.392826
C23	H45	1.086723
C23	H46	1.091893
C24	C26	1.390462
C24	C27	1.380902
C25	C28	1.386334
C27	H47	1.082079
C27	C28	1.382891
C28	H48	1.080659
C29	H50	1.085669
C29	H49	1.091251
C29	H51	1.088550

Solvation input


CPCM Dielectric	-0.04766141Eh
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	-2161.10760555	Eh
Nuclear Repulsion	3347.66983703	Eh
Electronic Energy	-5508.77744258	Eh
One Electron Energy	-9626.35214266	Eh
Two Electron Energy	4117.57470008	Eh
Potential Energy	-4315.15791243	Eh
Kinetic Energy	2154.05030688	Eh
Virial Ratio	2.00327629
Dispersion correction	-0.031773848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74898	8.53453	3.78555
y	17.02173	-16.36267	0.65906
z	0.81229	-0.24599	0.56630
μ [Debye]			9.87235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10760555	Eh
Final Single Point Energy	-2161.1393794
CPCM Dielectric	-0.04766141	Eh
Nuclear Repulsion	3347.66983703	Eh
Dispersion correction	-0.031773848	Eh

Report data

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