tefuryltrione_CONF270_water

Title:	tefuryltrione_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376409
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_CONF270_water
Cl	0.755386	-0.304778	2.015994
S	-3.953341	-1.072763	-0.729889
O	-1.816239	3.895464	-0.592117
O	-1.579916	1.589286	0.912200
O	1.665279	0.383156	-1.105001
O	4.559471	-2.910298	0.581263
O	2.138480	-3.424339	0.409227
O	-4.380500	-2.023256	-1.754017
O	-4.665182	-1.104367	0.547149
C	-1.502590	3.952841	0.799642
C	0.026812	4.051556	0.900044
C	0.447837	4.447313	-0.510673
C	-0.619508	3.764622	-1.345187
C	-2.091111	2.755560	1.514961
C	2.992284	-1.310005	-0.150281
C	5.218585	0.364326	-0.859520
C	3.885707	1.023862	-0.547853
C	5.459631	-0.798690	0.083574
C	2.746547	0.047255	-0.648601
C	4.288140	-1.709869	0.165583
C	1.924532	-2.257686	0.057939
C	-1.516133	-0.701896	0.598994
C	-2.094182	0.396073	1.451913
C	0.487436	-1.886968	-0.126156
C	-2.203035	-1.340916	-0.439313
C	-0.166188	-1.014355	0.733878
C	-0.230845	-2.505565	-1.134355
C	-1.577577	-2.234832	-1.294025
C	-4.035070	0.559527	-1.424100
H	-1.973935	4.847959	1.219707
H	0.329758	4.774627	1.655903
H	0.468577	3.090783	1.170499
H	1.454035	4.115976	-0.766414
H	0.403565	5.530227	-0.644220
H	-0.770951	4.226047	-2.322755
H	-0.366608	2.709168	-1.507317
H	-1.830753	2.805657	2.580773
H	-3.187432	2.771705	1.448914
H	5.225488	0.010087	-1.892515
H	6.027842	1.086889	-0.764804
H	3.689330	1.870558	-1.205392
H	3.895352	1.404443	0.480472
H	5.639401	-0.428189	1.100069
H	6.342462	-1.374877	-0.197079
H	-1.797605	0.262616	2.498418
H	-3.184135	0.400228	1.445780
H	0.262548	-3.192299	-1.808965
H	-2.121543	-2.718520	-2.091907
H	-5.083773	0.774340	-1.629709
H	-3.463464	0.578041	-2.349886
H	-3.638504	1.296614	-0.730166
H	3.700299	-3.427378	0.613865

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	1.731075
S2	C25	1.794411
S2	C29	1.775663
S2	O8	1.461075
S2	O9	1.462376
O3	C10	1.427817
O3	C13	1.420000
O4	C14	1.408842
O4	C23	1.406953
O5	C19	1.220767
O6	C20	1.299015
O6	H52	1.003300
O7	C21	1.237035
C10	C11	1.535870
C10	H30	1.095380
C10	C14	1.513777
C11	H32	1.091507
C11	H31	1.089004
C11	C12	1.524470
C12	H34	1.092015
C12	H33	1.089781
C12	C13	1.517137
C13	H35	1.091553
C13	H36	1.097373
C14	H38	1.098427
C14	H37	1.098295
C15	C20	1.392445
C15	C21	1.442757
C15	C19	1.466582
C16	H39	1.092068
C16	H40	1.089020
C16	C17	1.519437
C16	C18	1.516620
C17	H42	1.096534
C17	H41	1.089870
C17	C19	1.503861
C18	C20	1.486393
C18	H44	1.090939
C18	H43	1.096745
C21	C24	1.495516
C22	C25	1.399379
C22	C26	1.392184
C22	C23	1.505705
C23	H45	1.095875
C23	H46	1.089978
C24	C26	1.388645
C24	C27	1.383855
C25	C28	1.385935
C27	C28	1.382924
C27	H47	1.081730
C28	H48	1.080032
C29	H50	1.088189
C29	H51	1.087247
C29	H49	1.090045

Solvation input


CPCM Dielectric	-0.06060118Eh
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	-2161.10388924	Eh
Nuclear Repulsion	3420.56723345	Eh
Electronic Energy	-5581.67112269	Eh
One Electron Energy	-9772.46636317	Eh
Two Electron Energy	4190.79524048	Eh
Potential Energy	-4315.16343353	Eh
Kinetic Energy	2154.05954429	Eh
Virial Ratio	2.00327026
Dispersion correction	-0.032118383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.25220	-4.89253	4.35967
y	30.03150	-27.70583	2.32567
z	-6.26956	6.56172	0.29215
μ [Debye]			12.58147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10388924	Eh
Final Single Point Energy	-2161.13600762
CPCM Dielectric	-0.06060118	Eh
Nuclear Repulsion	3420.56723345	Eh
Dispersion correction	-0.032118383	Eh

Report data

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