tefuryltrione_CONF57_water

Title:	tefuryltrione_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376356
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_CONF57_water
Cl	1.197401	1.017908	1.378099
S	-3.848872	-0.992623	0.194363
O	-1.802607	2.124706	-1.748013
O	-2.540257	2.125562	1.000518
O	1.548175	-2.363019	1.596398
O	4.842701	-0.604121	-1.247086
O	2.436534	-0.320723	-1.848292
O	-4.212489	-2.286129	-0.387470
O	-4.209254	-0.777469	1.594929
C	-1.966210	3.342955	-1.029933
C	-0.943010	4.315570	-1.615781
C	0.164949	3.375630	-2.080107
C	-0.629345	2.172616	-2.557763
C	-1.711722	3.139088	0.453339
C	3.101362	-1.344529	0.157632
C	5.049603	-1.666116	2.213363
C	3.809846	-2.537411	2.287234
C	5.537409	-1.580218	0.778749
C	2.713042	-2.080982	1.360999
C	4.448198	-1.157722	-0.140214
C	2.121807	-0.817773	-0.760453
C	-1.279129	0.077159	0.725469
C	-1.866954	1.092663	1.683974
C	0.657683	-0.838088	-0.453220
C	-2.071812	-0.806491	-0.027019
C	0.092153	0.016369	0.487564
C	-0.164528	-1.642857	-1.216358
C	-1.528562	-1.645546	-0.986527
C	-4.582559	0.272534	-0.805359
H	-2.993414	3.693917	-1.176150
H	-1.368889	4.856499	-2.462242
H	-0.604986	5.053811	-0.887482
H	0.821917	3.105692	-1.250345
H	0.784070	3.800889	-2.869016
H	-0.912861	2.285110	-3.610295
H	-0.082571	1.232077	-2.458153
H	-0.653282	2.918583	0.619600
H	-1.921732	4.081942	0.969912
H	4.826875	-0.664135	2.587638
H	5.836206	-2.075545	2.846228
H	3.407966	-2.584743	3.300202
H	4.061891	-3.565685	2.000671
H	5.892871	-2.560540	0.438772
H	6.376826	-0.890871	0.673549
H	-1.087412	1.494475	2.332381
H	-2.588802	0.614826	2.338641
H	0.255622	-2.293004	-1.971794
H	-2.152416	-2.307263	-1.569077
H	-5.659928	0.105672	-0.785224
H	-4.217289	0.184485	-1.826795
H	-4.352345	1.251521	-0.396732
H	4.030666	-0.380187	-1.788440

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	1.737155
S2	O8	1.464208
S2	C25	1.800444
S2	O9	1.462105
S2	C29	1.771543
O3	C10	1.423564
O3	C13	1.426371
O4	C14	1.418841
O4	C23	1.409727
O5	C19	1.221422
O6	H52	1.001305
O6	C20	1.298950
O7	C21	1.236732
C10	C14	1.518691
C10	C11	1.528442
C10	H30	1.095309
C11	H31	1.091088
C11	H32	1.090724
C11	C12	1.525339
C12	H33	1.092236
C12	H34	1.089281
C12	C13	1.518651
C13	H35	1.095838
C13	H36	1.092473
C14	H37	1.093874
C14	H38	1.095411
C15	C20	1.391969
C15	C19	1.463300
C15	C21	1.442179
C16	H40	1.089447
C16	C17	1.517106
C16	C18	1.517712
C16	H39	1.092545
C17	H42	1.096810
C17	H41	1.090803
C17	C19	1.506392
C18	H44	1.091278
C18	C20	1.486397
C18	H43	1.096799
C21	C24	1.496150
C22	C25	1.405497
C22	C23	1.515097
C22	C26	1.393093
C23	H45	1.090674
C23	H46	1.085349
C24	C27	1.380603
C24	C26	1.391041
C25	C28	1.385565
C27	H47	1.081619
C27	C28	1.383264
C28	H48	1.080013
C29	H50	1.088350
C29	H51	1.085537
C29	H49	1.090400

Solvation input


CPCM Dielectric	-0.06002390Eh
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	-2161.09962954	Eh
Nuclear Repulsion	3470.11959655	Eh
Electronic Energy	-5631.21922608	Eh
One Electron Energy	-9871.89311236	Eh
Two Electron Energy	4240.67388628	Eh
Potential Energy	-4315.13060311	Eh
Kinetic Energy	2154.03097357	Eh
Virial Ratio	2.00328159
Dispersion correction	-0.034908161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88121	-1.33314	4.54807
y	14.53043	-12.49773	2.03270
z	-7.20494	6.13410	-1.07083
μ [Debye]			12.95159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.09962954	Eh
Final Single Point Energy	-2161.1345377
CPCM Dielectric	-0.0600239	Eh
Nuclear Repulsion	3470.11959655	Eh
Dispersion correction	-0.034908161	Eh

Report data

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