tefuryltrione_CONF404_water

Title:	tefuryltrione_CONF404_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376389
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_CONF404_water
Cl	0.573520	-0.380192	2.087247
S	-4.064782	-1.316039	-0.746083
O	-0.964019	4.237655	-0.675726
O	-1.649889	1.485192	1.562594
O	1.447398	0.469125	-1.246536
O	4.539619	-2.545327	0.591775
O	2.154304	-3.223663	0.429697
O	-4.403980	-2.350076	-1.723048
O	-4.731404	-1.372272	0.555221
C	-0.950557	3.518202	0.555258
C	0.524696	3.347914	0.950257
C	1.251263	4.315727	0.020382
C	0.355543	4.277930	-1.200625
C	-1.687740	2.205731	0.349518
C	2.876383	-1.082353	-0.207064
C	4.987751	0.727257	-0.941524
C	3.602784	1.293556	-0.675987
C	5.298528	-0.392719	0.033353
C	2.541803	0.232618	-0.757803
C	4.193176	-1.381108	0.133145
C	1.870654	-2.086849	0.034595
C	-1.653914	-0.738294	0.578234
C	-2.317627	0.249528	1.522384
C	0.417154	-1.797040	-0.164861
C	-2.291275	-1.386838	-0.488441
C	-0.294606	-1.006211	0.727313
C	-0.246651	-2.403830	-1.214909
C	-1.605249	-2.209889	-1.369896
C	-4.373732	0.252326	-1.510888
H	-1.486061	4.117428	1.299491
H	0.693245	3.560048	2.004868
H	0.860170	2.326376	0.765437
H	2.273645	4.009733	-0.199219
H	1.281789	5.322482	0.441657
H	0.444318	5.153166	-1.845735
H	0.566862	3.386304	-1.805249
H	-2.726160	2.404087	0.053113
H	-1.212501	1.643418	-0.466090
H	5.044581	0.352202	-1.965517
H	5.737152	1.511883	-0.847332
H	3.357214	2.098610	-1.368603
H	3.561516	1.711762	0.337095
H	5.445133	0.013534	1.041417
H	6.221076	-0.913073	-0.228233
H	-2.298141	-0.156728	2.536018
H	-3.366930	0.400259	1.269494
H	0.292638	-3.030223	-1.912582
H	-2.116068	-2.703315	-2.183380
H	-4.138214	1.065396	-0.830473
H	-5.433915	0.281679	-1.764066
H	-3.775500	0.331879	-2.416217
H	3.715959	-3.116894	0.636994

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	1.730596
S2	C29	1.772046
S2	C25	1.793521
S2	O8	1.462446
S2	O9	1.463195
O3	C13	1.420699
O3	C10	1.425874
O4	C14	1.411440
O4	C23	1.405118
O5	C19	1.221686
O6	C20	1.298372
O6	H52	1.003568
O7	C21	1.236491
C10	H30	1.095317
C10	C14	1.519325
C10	C11	1.536683
C11	C12	1.526181
C11	H32	1.090982
C11	H31	1.088859
C12	H34	1.091769
C12	H33	1.089551
C12	C13	1.514794
C13	H35	1.090911
C13	H36	1.097826
C14	H37	1.097960
C14	H38	1.098756
C15	C20	1.392458
C15	C19	1.464379
C15	C21	1.441840
C16	C17	1.519651
C16	H40	1.089088
C16	H39	1.091997
C16	C18	1.517008
C17	H41	1.090015
C17	H42	1.096784
C17	C19	1.502652
C18	C20	1.486161
C18	H44	1.091004
C18	H43	1.096689
C21	C24	1.495471
C22	C25	1.401654
C22	C26	1.393457
C22	C23	1.519120
C23	H45	1.092189
C23	H46	1.089821
C24	C26	1.388520
C24	C27	1.382545
C25	C28	1.387446
C27	C28	1.381095
C27	H47	1.081642
C28	H48	1.079890
C29	H51	1.088040
C29	H50	1.090389
C29	H49	1.086055

Solvation input


CPCM Dielectric	-0.06123975Eh
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	-2161.10151578	Eh
Nuclear Repulsion	3447.94557365	Eh
Electronic Energy	-5609.04708942	Eh
One Electron Energy	-9825.83265246	Eh
Two Electron Energy	4216.78556304	Eh
Potential Energy	-4315.15786873	Eh
Kinetic Energy	2154.05635295	Eh
Virial Ratio	2.00327065
Dispersion correction	-0.034744469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64462	-7.47147	4.17315
y	28.75730	-26.66722	2.09007
z	-9.35712	8.47965	-0.87747
μ [Debye]			12.07114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10151578	Eh
Final Single Point Energy	-2161.13626024
CPCM Dielectric	-0.06123975	Eh
Nuclear Repulsion	3447.94557365	Eh
Dispersion correction	-0.034744469	Eh

Report data

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