tefuryltrione_CONF24_water

Title:	tefuryltrione_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376418
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_CONF24_water
Cl	0.919543	-0.468060	-2.133578
S	-4.024629	-1.001160	0.322342
O	0.176226	4.350137	-0.454194
O	-2.082484	1.646751	-1.237952
O	1.538763	0.357978	1.247680
O	4.572815	-2.824251	-0.369628
O	2.140931	-3.403753	-0.262208
O	-4.627925	-1.060274	-1.008735
O	-4.503878	-1.965439	1.312646
C	-1.075239	3.668529	-0.467310
C	-1.564191	3.666318	0.979279
C	-0.259569	3.697402	1.766739
C	0.612197	4.572986	0.884401
C	-0.833812	2.278378	-1.035666
C	2.937623	-1.266858	0.298048
C	5.086422	0.503117	1.024640
C	3.729838	1.102681	0.690680
C	5.387447	-0.673026	0.114446
C	2.635718	0.078175	0.788698
C	4.251736	-1.627965	0.023305
C	1.895555	-2.232212	0.042376
C	-1.471035	-0.662674	-0.844724
C	-2.011904	0.364279	-1.819651
C	0.450271	-1.845630	0.100160
C	-2.243428	-1.227905	0.184149
C	-0.125831	-1.026530	-0.865744
C	-0.346342	-2.378432	1.093819
C	-1.695511	-2.075862	1.132970
C	-4.248386	0.620390	0.999007
H	-1.764394	4.208011	-1.125696
H	-2.151786	4.564472	1.179497
H	-2.189226	2.805372	1.215691
H	0.165299	2.697263	1.864058
H	-0.375542	4.108009	2.769049
H	0.491398	5.631014	1.142051
H	1.674867	4.330599	0.959192
H	-0.294022	2.362443	-1.986924
H	-0.203413	1.707083	-0.343611
H	5.865603	1.256375	0.916976
H	5.100448	0.176131	2.066498
H	3.733076	1.471841	-0.341721
H	3.491512	1.947230	1.337459
H	6.283240	-1.209365	0.430878
H	5.579660	-0.320735	-0.906250
H	-3.019307	0.106964	-2.130955
H	-1.402999	0.380646	-2.726433
H	0.081388	-3.026229	1.847138
H	-2.304446	-2.507990	1.912867
H	-3.894796	1.371825	0.300228
H	-3.709886	0.692940	1.941592
H	-5.317548	0.746050	1.172633
H	3.736859	-3.371708	-0.415934

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	1.735540
S2	C29	1.771261
S2	O9	1.462948
S2	O8	1.462609
S2	C25	1.800885
O3	C13	1.425331
O3	C10	1.425106
O4	C14	1.413879
O4	C23	1.409996
O5	C19	1.221583
O6	C20	1.299457
O6	H52	1.000338
O7	C21	1.235107
C10	C14	1.521130
C10	H30	1.095193
C10	C11	1.526990
C11	C12	1.524171
C11	H31	1.091804
C11	H32	1.089857
C12	H34	1.089345
C12	H33	1.090991
C12	C13	1.518270
C13	H36	1.092526
C13	H35	1.095627
C14	H37	1.096965
C14	H38	1.096686
C15	C19	1.463215
C15	C21	1.443323
C15	C20	1.390243
C16	H40	1.092055
C16	C17	1.520305
C16	H39	1.089088
C16	C18	1.517360
C17	C19	1.502105
C17	H41	1.096422
C17	H42	1.090131
C18	H43	1.090978
C18	C20	1.486625
C18	H44	1.096757
C21	C24	1.497208
C22	C26	1.393703
C22	C23	1.515802
C22	C25	1.405225
C23	H46	1.092377
C23	H45	1.085349
C24	C26	1.391326
C24	C27	1.380517
C25	C28	1.385462
C27	C28	1.383235
C27	H47	1.081704
C28	H48	1.079711
C29	H51	1.090433
C29	H50	1.087985
C29	H49	1.085344

Solvation input


CPCM Dielectric	-0.05550066Eh
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	-2161.10140893	Eh
Nuclear Repulsion	3434.84231820	Eh
Electronic Energy	-5595.94372713	Eh
One Electron Energy	-9799.70058081	Eh
Two Electron Energy	4203.75685367	Eh
Potential Energy	-4315.14892533	Eh
Kinetic Energy	2154.04751640	Eh
Virial Ratio	2.00327472
Dispersion correction	-0.033639302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.72792	-3.77830	3.94962
y	28.79823	-26.92572	1.87252
z	13.48243	-12.05932	1.42311
μ [Debye]			11.68427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10140893	Eh
Final Single Point Energy	-2161.13504823
CPCM Dielectric	-0.05550066	Eh
Nuclear Repulsion	3434.8423182	Eh
Dispersion correction	-0.033639302	Eh

Report data

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