tefuryltrione_CONF126_water

Title:	tefuryltrione_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376432
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_CONF126_water
Cl	0.958390	-0.799938	2.061839
S	-3.944920	-0.846155	-0.533338
O	-1.796092	3.542583	-0.604286
O	-2.075824	1.476004	1.344425
O	1.799779	0.499892	-0.991337
O	4.542565	-3.145944	0.047427
O	2.105130	-3.530167	-0.345519
O	-4.451026	-1.784189	-1.535735
O	-4.571051	-0.884350	0.787006
C	-1.103816	3.540585	0.632672
C	0.194464	4.311677	0.367634
C	-0.140923	5.188637	-0.851454
C	-1.593883	4.827505	-1.165886
C	-0.847790	2.125711	1.079147
C	3.027553	-1.374043	-0.295190
C	5.023941	0.378331	0.695051
C	4.004417	0.973563	-0.256535
C	5.468503	-0.982941	0.190658
C	2.842091	0.055881	-0.533287
C	4.298496	-1.871857	-0.031684
C	1.927217	-2.307298	-0.340938
C	-1.405787	-0.757017	0.720270
C	-1.937505	0.151978	1.809812
C	0.503723	-1.846496	-0.353841
C	-2.175285	-1.150274	-0.386801
C	-0.068752	-1.153170	0.708976
C	-0.291441	-2.208927	-1.424413
C	-1.631094	-1.867838	-1.439889
C	-4.082118	0.788459	-1.201134
H	-1.699356	4.066916	1.392993
H	0.491979	4.892849	1.238914
H	1.011443	3.622560	0.138729
H	0.511277	4.951971	-1.691556
H	-0.032813	6.252435	-0.644621
H	-2.280019	5.554955	-0.714882
H	-1.812284	4.777208	-2.232898
H	-0.280593	1.605715	0.297650
H	-0.223164	2.151306	1.980704
H	5.885520	1.038593	0.786098
H	4.591299	0.276365	1.693252
H	4.478309	1.189356	-1.221378
H	3.608398	1.921307	0.113102
H	6.157534	-1.470930	0.881745
H	5.999667	-0.880553	-0.763186
H	-1.285471	0.116357	2.684337
H	-2.917695	-0.172668	2.141942
H	0.130888	-2.757283	-2.255614
H	-2.235509	-2.171192	-2.281922
H	-5.141470	0.967753	-1.388084
H	-3.526819	0.845695	-2.135261
H	-3.702566	1.512644	-0.488113
H	3.687000	-3.634723	-0.130352

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	1.734944
S2	O9	1.461782
S2	C25	1.801546
S2	C29	1.771084
S2	O8	1.463165
O3	C13	1.416795
O3	C10	1.417503
O4	C14	1.414411
O4	C23	1.410235
O5	C19	1.222035
O6	H52	1.001250
O6	C20	1.299664
O7	C21	1.235752
C10	C14	1.505576
C10	H30	1.099900
C10	C11	1.533088
C11	H32	1.093039
C11	H31	1.088763
C11	C12	1.538739
C12	C13	1.529829
C12	H33	1.089563
C12	H34	1.089098
C13	H36	1.090295
C13	H35	1.096983
C14	H37	1.096743
C14	H38	1.097095
C15	C19	1.461427
C15	C21	1.443536
C15	C20	1.390162
C16	H40	1.092695
C16	H39	1.089291
C16	C17	1.516327
C16	C18	1.518259
C17	C19	1.506564
C17	H42	1.091642
C17	H41	1.096386
C18	H43	1.091100
C18	C20	1.486110
C18	H44	1.096557
C21	C24	1.496275
C22	C26	1.394535
C22	C23	1.515288
C22	C25	1.404416
C23	H45	1.091426
C23	H46	1.084656
C24	C26	1.392124
C24	C27	1.381943
C25	C28	1.385654
C27	C28	1.382480
C27	H47	1.081643
C28	H48	1.079982
C29	H49	1.090561
C29	H50	1.088222
C29	H51	1.084851

Solvation input


CPCM Dielectric	-0.05744622Eh
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	-2161.10211335	Eh
Nuclear Repulsion	3410.95028040	Eh
Electronic Energy	-5572.05239375	Eh
One Electron Energy	-9753.00314169	Eh
Two Electron Energy	4180.95074794	Eh
Potential Energy	-4315.15334460	Eh
Kinetic Energy	2154.05123125	Eh
Virial Ratio	2.00327331
Dispersion correction	-0.032166318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.83200	-4.77874	5.05326
y	33.54758	-30.94480	2.60278
z	-5.56059	5.49808	-0.06251
μ [Debye]			14.44891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10211335	Eh
Final Single Point Energy	-2161.13427967
CPCM Dielectric	-0.05744622	Eh
Nuclear Repulsion	3410.9502804	Eh
Dispersion correction	-0.032166318	Eh

Report data

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