tefuryltrione_CONF365_water

Title:	tefuryltrione_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376398
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_CONF365_water
Cl	0.745130	-0.303160	2.121119
S	-3.957888	-1.060826	-0.681398
O	-1.524880	4.509579	-0.574189
O	-1.498741	1.607310	1.566009
O	1.663831	0.346385	-1.141722
O	4.557836	-2.825796	0.737714
O	2.134760	-3.369495	0.533541
O	-4.266394	0.368386	-0.716597
O	-4.297861	-1.848729	-1.865562
C	-1.048290	3.666845	0.471092
C	0.451984	3.519179	0.233071
C	0.555905	3.659423	-1.280736
C	-0.518229	4.693627	-1.567388
C	-1.813563	2.352995	0.407874
C	2.988475	-1.269185	-0.073672
C	5.203694	0.430249	-0.764596
C	3.845061	1.067981	-0.523547
C	5.437126	-0.709824	0.209588
C	2.735251	0.060656	-0.630270
C	4.280479	-1.640536	0.283778
C	1.921710	-2.213109	0.151287
C	-1.522191	-0.648675	0.674407
C	-2.129455	0.354443	1.637115
C	0.486639	-1.838009	-0.047162
C	-2.205920	-1.297085	-0.363168
C	-0.172414	-0.968747	0.812389
C	-0.226867	-2.458789	-1.056079
C	-1.573880	-2.193500	-1.212337
C	-4.767244	-1.809601	0.707300
H	-1.258078	4.148446	1.432338
H	0.992397	4.328020	0.729039
H	0.852084	2.578225	0.611030
H	0.328883	2.714941	-1.776948
H	1.541905	3.982242	-1.613760
H	-0.113445	5.708884	-1.497552
H	-0.967609	4.581837	-2.555912
H	-2.889550	2.561744	0.368713
H	-1.547505	1.803811	-0.505981
H	5.261201	0.057733	-1.789603
H	5.991803	1.173438	-0.651287
H	3.654275	1.885879	-1.218580
H	3.806311	1.485373	0.489697
H	5.585690	-0.316625	1.222565
H	6.336772	-1.275114	-0.037992
H	-1.995327	-0.014011	2.656210
H	-3.203939	0.463643	1.487799
H	0.266244	-3.148932	-1.727193
H	-2.117628	-2.692934	-2.000129
H	-5.840850	-1.710092	0.545535
H	-4.490306	-1.311752	1.633219
H	-4.495328	-2.862058	0.753665
H	3.706418	-3.353682	0.764690

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	1.731377
S2	C25	1.796241
S2	O9	1.462401
S2	C29	1.773190
S2	O8	1.462553
O3	C13	1.426066
O3	C10	1.424763
O4	C23	1.404469
O4	C14	1.412953
O5	C19	1.221133
O6	C20	1.299164
O6	H52	1.002150
O7	C21	1.236421
C10	H30	1.095420
C10	C14	1.521789
C10	C11	1.526198
C11	H31	1.091904
C11	H32	1.090104
C11	C12	1.523837
C12	H34	1.089639
C12	H33	1.090785
C12	C13	1.518391
C13	H36	1.091613
C13	H35	1.095205
C14	H37	1.096749
C14	H38	1.098873
C15	C19	1.463694
C15	C20	1.391024
C15	C21	1.442077
C16	H40	1.089167
C16	C17	1.520096
C16	H39	1.092115
C16	C18	1.517660
C17	C19	1.502588
C17	H42	1.096531
C17	H41	1.090150
C18	C20	1.486459
C18	H44	1.090968
C18	H43	1.096722
C21	C24	1.496500
C22	C23	1.517176
C22	C26	1.394053
C22	C25	1.401600
C23	H46	1.090292
C23	H45	1.091926
C24	C27	1.382885
C24	C26	1.388811
C25	C28	1.387127
C27	H47	1.081596
C27	C28	1.381752
C28	H48	1.079682
C29	H49	1.090275
C29	H50	1.087140
C29	H51	1.088004

Solvation input


CPCM Dielectric	-0.06266029Eh
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	-2161.10246762	Eh
Nuclear Repulsion	3426.62465972	Eh
Electronic Energy	-5587.72712734	Eh
One Electron Energy	-9784.43367813	Eh
Two Electron Energy	4196.70655079	Eh
Potential Energy	-4315.14205994	Eh
Kinetic Energy	2154.03959232	Eh
Virial Ratio	2.00327890
Dispersion correction	-0.033356855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.86319	-4.35723	3.50596
y	20.38517	-21.55166	-1.16649
z	-5.55101	7.11397	1.56296
μ [Debye]			10.19744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10246762	Eh
Final Single Point Energy	-2161.13582448
CPCM Dielectric	-0.06266029	Eh
Nuclear Repulsion	3426.62465972	Eh
Dispersion correction	-0.033356855	Eh

Report data

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