tefuryltrione_CONF639_octanol

Title:	tefuryltrione_CONF639_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376457
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_CONF639_octanol
Cl	1.609272	0.700728	0.129740
S	-3.675456	-0.811826	0.538335
O	-1.222552	5.710740	-0.825048
O	-1.211836	2.139376	-0.304009
O	1.793296	-2.139509	2.056717
O	4.682681	-2.624358	-1.604155
O	2.252989	-2.297829	-2.015507
O	-4.397272	-2.044240	0.236954
O	-3.800614	-0.261269	1.885391
C	-1.372288	4.345898	-1.194577
C	-2.743179	4.246281	-1.858333
C	-3.529397	5.336747	-1.139523
C	-2.462633	6.400461	-0.935125
C	-1.240627	3.500335	0.063711
C	3.155259	-2.245264	0.148413
C	5.401696	-1.792833	1.845907
C	4.118961	-2.267051	2.502882
C	5.630701	-2.540118	0.545418
C	2.918265	-2.193149	1.592344
C	4.438859	-2.465142	-0.340497
C	2.080426	-2.114161	-0.806590
C	-0.961401	-0.114505	0.345597
C	-1.236785	1.289047	0.816397
C	0.686728	-1.754320	-0.395072
C	-1.939822	-1.101857	0.179022
C	0.343926	-0.473686	0.017670
C	-0.311505	-2.700573	-0.547175
C	-1.624958	-2.377787	-0.261378
C	-4.186313	0.405726	-0.648369
H	-0.566176	4.077146	-1.886107
H	-2.663253	4.472920	-2.923897
H	-3.190292	3.256155	-1.768172
H	-3.915645	4.975652	-0.183986
H	-4.375564	5.707428	-1.717553
H	-2.428314	7.087139	-1.788685
H	-2.623833	6.999402	-0.035347
H	-0.317221	3.771185	0.594473
H	-2.077404	3.703892	0.747687
H	5.347374	-0.719806	1.647229
H	6.247702	-1.949246	2.514755
H	3.896715	-1.701130	3.408879
H	4.223644	-3.314922	2.808780
H	5.830141	-3.600131	0.743047
H	6.497462	-2.156848	0.003913
H	-0.470875	1.573564	1.548525
H	-2.189481	1.363037	1.344931
H	-0.065482	-3.698922	-0.884120
H	-2.393012	-3.126254	-0.391804
H	-4.042045	0.011438	-1.652482
H	-3.626046	1.327882	-0.524235
H	-5.246165	0.594504	-0.472865
H	3.809371	-2.571146	-2.095925

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	1.730002
S2	O9	1.460595
S2	O8	1.459689
S2	C25	1.796009
S2	C29	1.775296
O3	C13	1.423247
O3	C10	1.421888
O4	C23	1.406766
O4	C14	1.410055
O5	C19	1.218226
O6	H52	1.003663
O6	C20	1.296777
O7	C21	1.234906
C10	C11	1.526381
C10	C14	1.521710
C10	H30	1.095563
C11	H32	1.090132
C11	H31	1.092328
C11	C12	1.524448
C12	C13	1.520280
C12	H34	1.089735
C12	H33	1.092075
C13	H36	1.092848
C13	H35	1.096024
C14	H38	1.099752
C14	H37	1.098975
C15	C19	1.464179
C15	C20	1.391046
C15	C21	1.443774
C16	H39	1.092616
C16	H40	1.089747
C16	C18	1.517284
C16	C17	1.517204
C17	H42	1.096616
C17	C19	1.508712
C17	H41	1.091096
C18	H44	1.091512
C18	H43	1.096568
C18	C20	1.486928
C21	C24	1.497073
C22	C26	1.392992
C22	C23	1.505805
C22	C25	1.399971
C23	H46	1.091995
C23	H45	1.097078
C24	C26	1.388486
C24	C27	1.383835
C25	C28	1.386034
C27	H47	1.082017
C27	C28	1.382400
C28	H48	1.080334
C29	H50	1.086131
C29	H51	1.090745
C29	H49	1.088356

Solvation input


CPCM Dielectric	-0.05004649Eh
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	-2161.10820292	Eh
Nuclear Repulsion	3288.22507985	Eh
Electronic Energy	-5449.33328277	Eh
One Electron Energy	-9506.77374443	Eh
Two Electron Energy	4057.44046166	Eh
Potential Energy	-4315.16071227	Eh
Kinetic Energy	2154.05250935	Eh
Virial Ratio	2.00327554
Dispersion correction	-0.029631050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.71462	8.04633	2.33171
y	22.73031	-22.26416	0.46615
z	-1.60334	0.71982	-0.88352
μ [Debye]			6.44773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10820292	Eh
Final Single Point Energy	-2161.13783397
CPCM Dielectric	-0.05004649	Eh
Nuclear Repulsion	3288.22507985	Eh
Dispersion correction	-0.029631050	Eh

Report data

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