tefuryltrione_CONF73_gas

Title:	tefuryltrione_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376569
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_CONF73_gas
Cl	0.965269	-0.272733	-2.101832
S	-4.024020	-0.862296	0.295884
O	-1.649887	2.894978	0.883722
O	-2.488271	1.552961	-1.589924
O	1.722069	0.657026	1.174107
O	4.549237	-2.777334	-0.293333
O	2.129107	-3.214655	-0.099786
O	-4.599427	-0.903505	-1.037920
O	-4.467853	-1.826413	1.292316
C	-0.760898	2.573866	-0.162393
C	0.315466	3.654654	-0.088109
C	0.407076	3.936240	1.418299
C	-0.852517	3.254228	1.989231
C	-1.500374	2.549512	-1.482584
C	3.020467	-1.087450	0.294156
C	5.105650	0.805278	-0.117049
C	4.016205	1.180976	0.871250
C	5.494684	-0.652076	0.064622
C	2.806271	0.274009	0.790751
C	4.299803	-1.544809	0.022431
C	1.922885	-2.019002	0.114234
C	-1.456211	-0.546349	-0.882072
C	-2.056037	0.283778	-2.002824
C	0.489813	-1.594338	0.166569
C	-2.225856	-1.044253	0.179610
C	-0.094011	-0.844455	-0.846892
C	-0.308651	-2.078427	1.184954
C	-1.660988	-1.795173	1.197859
C	-4.264880	0.759824	0.990576
H	-0.291156	1.603904	0.033331
H	1.259281	3.318425	-0.516728
H	0.000630	4.547478	-0.635467
H	0.424164	5.005791	1.626172
H	1.307743	3.501891	1.850052
H	-0.570002	2.366446	2.567477
H	-1.439768	3.906962	2.636894
H	-2.012538	3.506771	-1.615648
H	-0.764439	2.457498	-2.293437
H	4.751830	0.963952	-1.138712
H	5.979414	1.443988	0.014722
H	3.678776	2.209261	0.734104
H	4.402948	1.118779	1.895256
H	5.991917	-0.797192	1.031027
H	6.204704	-0.983830	-0.695076
H	-2.929641	-0.230260	-2.393841
H	-1.338020	0.368372	-2.821937
H	0.123507	-2.683466	1.970410
H	-2.282486	-2.186890	1.989904
H	-3.760631	0.817181	1.951772
H	-5.340338	0.869857	1.127189
H	-3.881653	1.518483	0.318252
H	3.670124	-3.269985	-0.263864

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	1.738912
S2	C25	1.811083
S2	C29	1.780978
S2	O9	1.455811
S2	O8	1.453212
O3	C13	1.409613
O3	C10	1.409883
O4	C14	1.407329
O4	C23	1.402903
O5	C19	1.212088
O6	C20	1.296550
O6	H52	1.008173
O7	C21	1.232038
C10	H30	1.095350
C10	C14	1.513381
C10	C11	1.527148
C11	H32	1.093553
C11	H31	1.089748
C11	C12	1.535236
C12	H34	1.089161
C12	H33	1.089698
C12	C13	1.541972
C13	H36	1.091051
C13	H35	1.096513
C14	H38	1.098886
C14	H37	1.093784
C15	C19	1.464943
C15	C21	1.450809
C15	C20	1.385537
C16	C17	1.518148
C16	H39	1.092777
C16	H40	1.090311
C16	C18	1.519287
C17	C19	1.514269
C17	H42	1.096370
C17	H41	1.090888
C18	H43	1.096466
C18	C20	1.492144
C18	H44	1.091481
C21	C24	1.495585
C22	C25	1.402651
C22	C26	1.394881
C22	C23	1.518218
C23	H45	1.086422
C23	H46	1.092543
C24	C26	1.389345
C24	C27	1.381664
C25	C28	1.385564
C27	C28	1.381743
C27	H47	1.081561
C28	H48	1.080295
C29	H49	1.086947
C29	H51	1.083719
C29	H50	1.089670

Total SCF energy

	Value	Units
Total Energy	-2161.06996671	Eh
Nuclear Repulsion	3489.12218871	Eh
Electronic Energy	-5650.19215542	Eh
One Electron Energy	-9907.99558853	Eh
Two Electron Energy	4257.80343311	Eh
Potential Energy	-4315.20870260	Eh
Kinetic Energy	2154.13873589	Eh
Virial Ratio	2.00321763
Dispersion correction	-0.035551234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38781	-7.76303	3.62478
y	27.56089	-25.98979	1.57109
z	10.09396	-9.54598	0.54798
μ [Debye]			10.13781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06996671	Eh
Final Single Point Energy	-2161.10551794
Nuclear Repulsion	3489.12218871	Eh
Dispersion correction	-0.035551234	Eh

Report data

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