tefuryltrione_CONF63_water

Title:	tefuryltrione_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376350
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_CONF63_water
Cl	1.002827	-0.411893	-2.139818
S	-3.984568	-0.858810	0.272716
O	-1.898942	3.155549	0.906243
O	-2.347866	1.593374	-1.546876
O	1.847289	0.550516	1.061372
O	4.509862	-3.040066	-0.331660
O	2.048625	-3.365719	-0.100622
O	-4.561086	-0.927705	-1.069063
O	-4.455316	-1.841224	1.250335
C	-0.841585	2.651713	0.090359
C	0.317460	3.648866	0.216103
C	-0.037891	4.439516	1.469753
C	-1.552334	4.443686	1.395674
C	-1.289965	2.518116	-1.352257
C	3.055477	-1.274816	0.229620
C	5.392089	0.325246	0.738436
C	4.085649	1.029911	0.408948
C	5.538956	-0.939241	-0.088571
C	2.899478	0.128613	0.607457
C	4.318424	-1.786609	-0.049962
C	1.920087	-2.153080	0.102022
C	-1.412675	-0.563135	-0.887945
C	-1.975150	0.309785	-1.992169
C	0.506665	-1.658475	0.164737
C	-2.193325	-1.042093	0.177790
C	-0.060273	-0.904217	-0.858217
C	-0.295019	-2.090670	1.203492
C	-1.642269	-1.780892	1.212843
C	-4.277496	0.749376	0.951607
H	-0.557432	1.672638	0.487718
H	1.281664	3.147858	0.279082
H	0.349063	4.312685	-0.652391
H	0.384887	5.443560	1.479178
H	0.301340	3.919690	2.368103
H	-2.040700	4.592788	2.360080
H	-1.904345	5.229635	0.715924
H	-1.650538	3.491157	-1.699923
H	-0.425517	2.259787	-1.974847
H	6.234683	0.987943	0.543880
H	5.420986	0.075814	1.801614
H	4.083672	1.332689	-0.645413
H	3.954537	1.932733	1.005190
H	6.399690	-1.530872	0.226485
H	5.704636	-0.683141	-1.142353
H	-2.864771	-0.152538	-2.409741
H	-1.257938	0.383795	-2.810599
H	0.125029	-2.679998	2.007522
H	-2.251567	-2.140944	2.028465
H	-3.952702	1.510249	0.251438
H	-3.753071	0.843687	1.900021
H	-5.353160	0.827061	1.113685
H	3.622347	-3.502713	-0.299391

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	1.736394
S2	C25	1.803096
S2	C29	1.770018
S2	O9	1.463721
S2	O8	1.462016
O3	C13	1.420907
O3	C10	1.427418
O4	C14	1.418513
O4	C23	1.408831
O5	C19	1.221124
O6	C20	1.298906
O6	H52	1.001382
O7	C21	1.236155
C10	H30	1.094178
C10	C14	1.516586
C10	C11	1.534116
C11	C12	1.524152
C11	H32	1.093589
C11	H31	1.088423
C12	H33	1.089465
C12	H34	1.091938
C12	C13	1.516259
C13	H36	1.097127
C13	H35	1.091243
C14	H38	1.096185
C14	H37	1.094392
C15	C20	1.391091
C15	C21	1.441090
C15	C19	1.461749
C16	H40	1.092428
C16	C17	1.520494
C16	H39	1.089488
C16	C18	1.518038
C17	C19	1.502912
C17	H41	1.096976
C17	H42	1.089854
C18	C20	1.486345
C18	H44	1.097039
C18	H43	1.090940
C21	C24	1.498776
C22	C25	1.405207
C22	C26	1.395067
C22	C23	1.515809
C23	H45	1.086064
C23	H46	1.090733
C24	C26	1.391675
C24	C27	1.381485
C25	C28	1.385937
C27	C28	1.382437
C27	H47	1.081763
C28	H48	1.079871
C29	H51	1.090577
C29	H50	1.087844
C29	H49	1.083815

Solvation input


CPCM Dielectric	-0.05690916Eh
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	-2161.10025004	Eh
Nuclear Repulsion	3444.61229805	Eh
Electronic Energy	-5605.71254808	Eh
One Electron Energy	-9820.13998058	Eh
Two Electron Energy	4214.42743250	Eh
Potential Energy	-4315.14215470	Eh
Kinetic Energy	2154.04190466	Eh
Virial Ratio	2.00327679
Dispersion correction	-0.033987698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19845	-4.82735	5.37111
y	29.85718	-27.30911	2.54807
z	9.94484	-9.55408	0.39076
μ [Debye]			15.14326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10025004	Eh
Final Single Point Energy	-2161.13423774
CPCM Dielectric	-0.05690916	Eh
Nuclear Repulsion	3444.61229805	Eh
Dispersion correction	-0.033987698	Eh

Report data

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