tefuryltrione_CONF644_water

Title:	tefuryltrione_CONF644_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376348
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_CONF644_water
Cl	1.173248	1.037266	1.230590
S	-3.854435	-1.050861	0.304721
O	-2.314842	4.286433	-2.112745
O	-1.476259	2.435491	0.872275
O	1.527865	-2.334526	1.869918
O	4.824115	-1.003151	-1.196665
O	2.427643	-0.670129	-1.772219
O	-4.458551	0.261259	0.074142
O	-4.339571	-2.162845	-0.512197
C	-1.535075	3.927823	-0.975271
C	-0.126192	3.678590	-1.505177
C	-0.399441	3.162745	-2.913083
C	-1.604083	3.996854	-3.315606
C	-2.165881	2.700430	-0.332520
C	3.088996	-1.546287	0.301609
C	5.074045	-1.763380	2.333061
C	3.796792	-2.560249	2.519471
C	5.525894	-1.840842	0.886971
C	2.698420	-2.140581	1.579607
C	4.435674	-1.444089	-0.039652
C	2.113350	-1.076154	-0.647015
C	-1.286289	0.035799	0.672705
C	-1.805253	1.210557	1.478599
C	0.650979	-1.056611	-0.334582
C	-2.076887	-0.957642	0.081250
C	0.087345	-0.068631	0.459683
C	-0.171173	-1.985745	-0.944974
C	-1.532396	-1.956582	-0.712656
C	-4.056191	-1.504703	2.005774
H	-1.559295	4.756744	-0.260059
H	0.432300	4.616289	-1.543662
H	0.442492	2.982186	-0.890148
H	-0.642234	2.098510	-2.897858
H	0.441922	3.301020	-3.590944
H	-1.288000	4.932606	-3.788921
H	-2.268778	3.480173	-4.011133
H	-3.228325	2.889178	-0.134545
H	-2.104849	1.851131	-1.025879
H	4.909875	-0.720296	2.612698
H	5.856900	-2.149304	2.984402
H	3.422407	-2.491544	3.541322
H	3.992953	-3.621706	2.327108
H	5.812877	-2.868525	0.634015
H	6.400046	-1.216854	0.695505
H	-1.331779	1.204547	2.461959
H	-2.879488	1.145288	1.651447
H	0.250100	-2.754394	-1.578799
H	-2.155887	-2.713889	-1.163643
H	-3.550893	-2.451758	2.184830
H	-5.125862	-1.616108	2.185569
H	-3.652679	-0.736296	2.661008
H	4.005406	-0.786767	-1.734305

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	1.731038
S2	O8	1.462799
S2	O9	1.462607
S2	C25	1.793964
S2	C29	1.772078
O3	C13	1.426853
O3	C10	1.424951
O4	C23	1.405820
O4	C14	1.413259
O5	C19	1.221513
O6	H52	1.003077
O6	C20	1.297687
O7	C21	1.236819
C10	H30	1.095091
C10	C14	1.522346
C10	C11	1.525735
C11	H32	1.089330
C11	H31	1.092096
C11	C12	1.524126
C12	H33	1.091685
C12	C13	1.519515
C12	H34	1.089269
C13	H35	1.095248
C13	H36	1.092033
C14	H38	1.098080
C14	H37	1.097090
C15	C20	1.392999
C15	C19	1.462537
C15	C21	1.439721
C16	H40	1.089057
C16	C17	1.516946
C16	C18	1.517018
C16	H39	1.092325
C17	H42	1.096437
C17	H41	1.090442
C17	C19	1.505286
C18	H44	1.090945
C18	C20	1.484797
C18	H43	1.096576
C21	C24	1.495502
C22	C23	1.516194
C22	C25	1.400639
C22	C26	1.393971
C23	H45	1.091426
C23	H46	1.090008
C24	C27	1.382679
C24	C26	1.387316
C25	C28	1.387313
C27	H47	1.081678
C27	C28	1.381213
C28	H48	1.079650
C29	H49	1.088256
C29	H51	1.087475
C29	H50	1.090382

Solvation input


CPCM Dielectric	-0.06267756Eh
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	-2161.10221563	Eh
Nuclear Repulsion	3384.51304730	Eh
Electronic Energy	-5545.61526293	Eh
One Electron Energy	-9699.85372411	Eh
Two Electron Energy	4154.23846117	Eh
Potential Energy	-4315.15665378	Eh
Kinetic Energy	2154.05443815	Eh
Virial Ratio	2.00327187
Dispersion correction	-0.031683046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64591	-0.38941	4.25650
y	6.71114	-8.68121	-1.97007
z	-1.26463	3.21236	1.94773
μ [Debye]			12.90888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10221563	Eh
Final Single Point Energy	-2161.13389868
CPCM Dielectric	-0.06267756	Eh
Nuclear Repulsion	3384.5130473	Eh
Dispersion correction	-0.031683046	Eh

Report data

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