tefuryltrione_CONF84_water

Title:	tefuryltrione_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376333
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_CONF84_water
Cl	0.894205	-0.245126	2.138899
S	-3.830053	-0.895347	-0.718606
O	-0.427570	4.184179	-0.919134
O	-2.325660	1.653687	0.825530
O	1.778649	0.159691	-1.169943
O	4.566252	-3.065876	0.802728
O	2.111991	-3.410132	0.860019
O	-4.329165	-2.080394	-1.418005
O	-4.573330	-0.462657	0.462131
C	-1.577951	3.630482	-0.288058
C	-2.052620	4.683176	0.708915
C	-0.749194	5.376953	1.088086
C	0.004479	5.355369	-0.230885
C	-1.165896	2.319418	0.363544
C	3.065129	-1.485801	-0.088961
C	5.338865	-0.146336	-1.220325
C	4.087641	0.667722	-0.941485
C	5.572610	-1.147000	-0.104018
C	2.873537	-0.204092	-0.771159
C	4.350740	-1.931977	0.210003
C	1.955118	-2.311813	0.313081
C	-1.419481	-0.585235	0.734058
C	-2.038084	0.504428	1.584240
C	0.538080	-1.892222	0.082047
C	-2.110947	-1.222517	-0.308272
C	-0.087769	-0.958863	0.898865
C	-0.184584	-2.514893	-0.915966
C	-1.510644	-2.177876	-1.113475
C	-3.755788	0.428690	-1.894956
H	-2.334630	3.427547	-1.054244
H	-2.731482	5.386082	0.221713
H	-2.579810	4.252002	1.559709
H	-0.215057	4.812699	1.854995
H	-0.894920	6.389470	1.462241
H	-0.230479	6.242757	-0.828854
H	1.088507	5.316368	-0.104366
H	-0.626754	1.706910	-0.370539
H	-0.476934	2.512459	1.197657
H	5.236502	-0.671210	-2.172492
H	6.202818	0.510639	-1.309401
H	3.894304	1.395039	-1.729708
H	4.214635	1.228303	-0.007613
H	5.858260	-0.625481	0.817513
H	6.387164	-1.834206	-0.337282
H	-1.374265	0.752129	2.414497
H	-2.969089	0.159098	2.024174
H	0.285202	-3.252167	-1.552724
H	-2.059847	-2.666719	-1.904670
H	-3.323946	1.311709	-1.433764
H	-4.778615	0.635571	-2.211815
H	-3.160383	0.115993	-2.750187
H	3.675137	-3.495794	0.978521

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	1.735332
S2	O9	1.460760
S2	C25	1.797426
S2	C29	1.772678
S2	O8	1.463765
O3	C10	1.424154
O3	C13	1.425496
O4	C14	1.414808
O4	C23	1.406818
O5	C19	1.220716
O6	C20	1.297496
O6	H52	1.004897
O7	C21	1.236954
C10	C11	1.525592
C10	C14	1.520942
C10	H30	1.095804
C11	H32	1.089812
C11	C12	1.524473
C11	H31	1.091923
C12	H34	1.089228
C12	C13	1.519267
C12	H33	1.091712
C13	H35	1.095550
C13	H36	1.092083
C14	H37	1.097596
C14	H38	1.098944
C15	C20	1.393287
C15	C21	1.440853
C15	C19	1.464541
C16	H39	1.092059
C16	C17	1.518553
C16	H40	1.089020
C16	C18	1.517269
C17	H41	1.089800
C17	C19	1.504367
C17	H42	1.096584
C18	C20	1.485855
C18	H44	1.090946
C18	H43	1.096721
C21	C24	1.495804
C22	C23	1.514214
C22	C25	1.403818
C22	C26	1.392916
C23	H45	1.091484
C23	H46	1.086078
C24	C27	1.380577
C24	C26	1.389258
C25	C28	1.386155
C27	H47	1.081542
C27	C28	1.382398
C28	H48	1.080084
C29	H49	1.085775
C29	H51	1.087983
C29	H50	1.090584

Solvation input


CPCM Dielectric	-0.06134583Eh
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	-2161.10240991	Eh
Nuclear Repulsion	3377.28606667	Eh
Electronic Energy	-5538.38847658	Eh
One Electron Energy	-9685.36404262	Eh
Two Electron Energy	4146.97556604	Eh
Potential Energy	-4315.16341235	Eh
Kinetic Energy	2154.06100243	Eh
Virial Ratio	2.00326890
Dispersion correction	-0.031496234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.35982	-2.88288	4.47694
y	30.70145	-28.81390	1.88755
z	-8.49798	8.06214	-0.43583
μ [Debye]			12.39912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10240991	Eh
Final Single Point Energy	-2161.13390615
CPCM Dielectric	-0.06134583	Eh
Nuclear Repulsion	3377.28606667	Eh
Dispersion correction	-0.031496234	Eh

Report data

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