tefuryltrione_CONF486_water

Title:	tefuryltrione_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376377
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_CONF486_water
Cl	0.770031	-0.283853	2.050524
S	-4.007008	-0.984207	-0.636307
O	-1.371913	4.390157	-0.707289
O	-1.543733	1.623016	1.614093
O	1.669189	0.361602	-1.339865
O	4.518404	-2.749338	0.693912
O	2.101179	-3.328043	0.380192
O	-4.350811	0.431577	-0.511448
O	-4.360260	-1.646161	-1.891158
C	-1.029780	3.622542	0.443578
C	0.474900	3.319191	0.341694
C	0.934898	4.150566	-0.854474
C	-0.339337	4.243701	-1.670997
C	-1.888953	2.368147	0.464106
C	2.957399	-1.213793	-0.174468
C	5.169742	0.538416	-0.741351
C	3.784191	1.142006	-0.574000
C	5.375711	-0.608948	0.230958
C	2.708140	0.108507	-0.749607
C	4.237587	-1.565090	0.236445
C	1.890493	-2.163882	0.024222
C	-1.537404	-0.610438	0.665382
C	-2.128716	0.346833	1.683098
C	0.454571	-1.773752	-0.144400
C	-2.244350	-1.220556	-0.378782
C	-0.181031	-0.925433	0.753383
C	-0.285281	-2.365134	-1.152775
C	-1.633714	-2.089828	-1.271904
C	-4.755748	-1.892214	0.691117
H	-1.255090	4.230513	1.325513
H	1.006141	3.568482	1.259027
H	0.640043	2.259122	0.148155
H	1.751764	3.683002	-1.404606
H	1.261806	5.144580	-0.544361
H	-0.372445	5.100836	-2.344952
H	-0.484161	3.336292	-2.271129
H	-2.951312	2.638407	0.484311
H	-1.705615	1.794798	-0.454814
H	5.295522	0.181199	-1.765556
H	5.931489	1.298557	-0.573825
H	3.616216	1.961223	-1.273226
H	3.675450	1.549082	0.438561
H	5.460670	-0.224805	1.254726
H	6.300305	-1.150316	0.025500
H	-1.927059	-0.040621	2.683538
H	-3.212476	0.416775	1.593915
H	0.189970	-3.039471	-1.852277
H	-2.196636	-2.561294	-2.063571
H	-4.449832	-1.485952	1.652541
H	-4.462840	-2.937538	0.617245
H	-5.836457	-1.799982	0.579845
H	3.682264	-3.296692	0.676632

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	1.731681
S2	C25	1.796982
S2	O9	1.462061
S2	C29	1.774019
S2	O8	1.462270
O3	C10	1.425055
O3	C13	1.419998
O4	C23	1.405564
O4	C14	1.413106
O5	C19	1.221426
O6	C20	1.300222
O6	H52	0.999512
O7	C21	1.235465
C10	C14	1.520561
C10	H30	1.094624
C10	C11	1.538332
C11	H31	1.088973
C11	H32	1.090172
C11	C12	1.527613
C12	H33	1.090198
C12	H34	1.091377
C12	C13	1.516265
C13	H36	1.097508
C13	H35	1.090867
C14	H37	1.096383
C14	H38	1.098524
C15	C20	1.389655
C15	C19	1.463350
C15	C21	1.442371
C16	H39	1.091980
C16	H40	1.089100
C16	C17	1.520552
C16	C18	1.517976
C17	H41	1.090068
C17	H42	1.096729
C17	C19	1.502280
C18	C20	1.486460
C18	H44	1.090947
C18	H43	1.096761
C21	C24	1.497500
C22	C23	1.517156
C22	C26	1.395247
C22	C25	1.400819
C23	H46	1.089670
C23	H45	1.091635
C24	C27	1.383450
C24	C26	1.389118
C25	C28	1.387868
C27	H47	1.081618
C27	C28	1.381397
C28	H48	1.079768
C29	H51	1.090330
C29	H49	1.087644
C29	H50	1.088097

Solvation input


CPCM Dielectric	-0.06255592Eh
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	-2161.10185551	Eh
Nuclear Repulsion	3437.90020831	Eh
Electronic Energy	-5599.00206382	Eh
One Electron Energy	-9806.71938523	Eh
Two Electron Energy	4207.71732141	Eh
Potential Energy	-4315.13525725	Eh
Kinetic Energy	2154.03340174	Eh
Virial Ratio	2.00328150
Dispersion correction	-0.033908531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41370	-4.96077	3.45293
y	19.49621	-20.88546	-1.38926
z	-4.27898	5.96529	1.68630
μ [Debye]			10.38609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10185551	Eh
Final Single Point Energy	-2161.13576405
CPCM Dielectric	-0.06255592	Eh
Nuclear Repulsion	3437.90020831	Eh
Dispersion correction	-0.033908531	Eh

Report data

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