tefuryltrione_CONF692_water

Title:	tefuryltrione_CONF692_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376342
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_CONF692_water
Cl	1.172748	0.998726	1.202217
S	-3.868214	-1.077784	0.320235
O	-2.345835	4.213230	-2.118675
O	-1.483284	2.394343	0.876254
O	1.515519	-2.381231	1.839781
O	4.810179	-1.044410	-1.224536
O	2.410698	-0.733086	-1.810682
O	-4.475819	0.238020	0.124104
O	-4.367497	-2.173371	-0.508406
C	-1.566047	3.855719	-0.978770
C	-0.159942	3.545166	-1.494797
C	-0.112309	4.314024	-2.810268
C	-1.542659	4.165693	-3.293021
C	-2.234974	2.683550	-0.285377
C	3.074085	-1.578741	0.275704
C	5.055870	-1.755319	2.316866
C	3.783294	-2.557315	2.511498
C	5.512519	-1.849775	0.871956
C	2.684191	-2.166599	1.557338
C	4.420629	-1.473887	-0.063210
C	2.096295	-1.121009	-0.679414
C	-1.291777	-0.000267	0.667497
C	-1.799109	1.168834	1.488737
C	0.633759	-1.092286	-0.363160
C	-2.092324	-0.984681	0.074142
C	0.079776	-0.105709	0.440526
C	-0.198349	-2.010589	-0.977383
C	-1.558124	-1.976721	-0.735976
C	-4.046224	-1.558753	2.017755
H	-1.540636	4.713610	-0.295175
H	0.616019	3.844126	-0.791406
H	-0.045824	2.472713	-1.679424
H	0.611894	3.911498	-3.517900
H	0.130610	5.365076	-2.639048
H	-1.859630	4.962770	-3.968222
H	-1.679803	3.210420	-3.814130
H	-3.270905	2.928593	-0.020999
H	-2.258838	1.831306	-0.976846
H	4.885208	-0.708634	2.580391
H	5.839735	-2.127015	2.976072
H	3.402493	-2.470459	3.529798
H	3.987708	-3.621357	2.342115
H	5.810161	-2.878033	0.633198
H	6.380787	-1.219289	0.675146
H	-1.306664	1.161264	2.462606
H	-2.869252	1.100780	1.682509
H	0.215288	-2.774755	-1.621775
H	-2.190398	-2.724821	-1.190751
H	-3.627970	-0.802376	2.678010
H	-3.544849	-2.511563	2.174717
H	-5.114237	-1.663904	2.211255
H	3.993050	-0.839398	-1.768357

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	1.730473
S2	C29	1.773300
S2	C25	1.795276
S2	O9	1.461588
S2	O8	1.462529
O3	C10	1.426628
O3	C13	1.423531
O4	C23	1.405971
O4	C14	1.413529
O5	C19	1.221325
O6	H52	1.002732
O6	C20	1.298028
O7	C21	1.236568
C10	C11	1.529660
C10	H30	1.097235
C10	C14	1.517313
C11	C12	1.524426
C11	H31	1.089152
C11	H32	1.094196
C12	H33	1.089606
C12	H34	1.092262
C12	C13	1.516889
C13	H36	1.096772
C13	H35	1.091650
C14	H38	1.097733
C14	H37	1.096857
C15	C20	1.392493
C15	C19	1.462935
C15	C21	1.441472
C16	H40	1.089566
C16	C17	1.516749
C16	C18	1.518294
C16	H39	1.092758
C17	H42	1.096659
C17	H41	1.090637
C17	C19	1.507019
C18	H44	1.090934
C18	C20	1.485951
C18	H43	1.096773
C21	C24	1.496614
C22	C25	1.400720
C22	C23	1.516119
C22	C26	1.394199
C23	H45	1.091320
C23	H46	1.089672
C24	C26	1.387855
C24	C27	1.383096
C25	C28	1.387733
C27	C28	1.381453
C27	H47	1.081798
C28	H48	1.079928
C29	H50	1.088054
C29	H49	1.087648
C29	H51	1.090482

Solvation input


CPCM Dielectric	-0.06267111Eh
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	-2161.10260695	Eh
Nuclear Repulsion	3369.80567592	Eh
Electronic Energy	-5530.90828287	Eh
One Electron Energy	-9670.59397099	Eh
Two Electron Energy	4139.68568812	Eh
Potential Energy	-4315.13578017	Eh
Kinetic Energy	2154.03317322	Eh
Virial Ratio	2.00328195
Dispersion correction	-0.031293421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.08781	-0.78967	4.29815
y	8.51174	-10.23674	-1.72499
z	-0.83498	2.79686	1.96188
μ [Debye]			12.78467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10260695	Eh
Final Single Point Energy	-2161.13390037
CPCM Dielectric	-0.06267111	Eh
Nuclear Repulsion	3369.80567592	Eh
Dispersion correction	-0.031293421	Eh

Report data

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