tefuryltrione_CONF468_water

Title:	tefuryltrione_CONF468_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376380
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_CONF468_water
Cl	0.912022	-0.395758	-2.102425
S	-3.919922	-0.823149	0.549188
O	-1.729013	3.522621	1.160072
O	-1.356177	1.566665	-1.909058
O	1.715304	0.263925	1.387537
O	4.574426	-2.883295	-0.565825
O	2.127301	-3.404626	-0.348374
O	-4.308299	-1.420992	1.825808
O	-4.196234	0.601600	0.373150
C	-1.061722	2.606654	0.294462
C	0.353440	3.154540	0.127875
C	0.137516	4.655905	0.276308
C	-0.948366	4.701848	1.337426
C	-1.837121	2.557931	-1.021163
C	3.016121	-1.312533	0.240654
C	4.992883	0.689464	-0.129023
C	3.939455	0.953130	0.930110
C	5.454377	-0.755644	-0.058420
C	2.787901	-0.015767	0.872532
C	4.301279	-1.689905	-0.129133
C	1.933878	-2.235822	0.000066
C	-1.427530	-0.593218	-0.747206
C	-1.981565	0.308690	-1.835288
C	0.507090	-1.803038	0.129756
C	-2.169455	-1.141748	0.308125
C	-0.083119	-0.960198	-0.802817
C	-0.266189	-2.336573	1.144433
C	-1.603137	-2.003421	1.237134
C	-4.703808	-1.748501	-0.747660
H	-1.061308	1.619116	0.767228
H	1.000290	2.788421	0.926118
H	0.805356	2.866492	-0.821584
H	-0.207880	5.100451	-0.658861
H	1.035846	5.188645	0.585334
H	-0.510463	4.708206	2.342140
H	-1.596124	5.577100	1.251268
H	-2.904025	2.422204	-0.822893
H	-1.729161	3.515912	-1.539633
H	4.585810	0.896003	-1.121354
H	5.843477	1.354950	0.012412
H	3.538609	1.965717	0.858909
H	4.383098	0.862513	1.928464
H	5.976248	-0.943011	0.887690
H	6.157328	-0.999492	-0.856409
H	-3.060404	0.429951	-1.747271
H	-1.809015	-0.186479	-2.793981
H	0.174949	-3.004861	1.871587
H	-2.193898	-2.425363	2.036510
H	-4.452353	-2.801113	-0.633340
H	-4.378589	-1.391817	-1.722300
H	-5.780461	-1.609929	-0.644976
H	3.732004	-3.420612	-0.552662

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	1.731438
S2	C25	1.795481
S2	O8	1.462194
S2	C29	1.775547
S2	O9	1.461933
O3	C13	1.425286
O3	C10	1.426027
O4	C14	1.415017
O4	C23	1.406788
O5	C19	1.222261
O6	C20	1.299803
O6	H52	0.999279
O7	C21	1.234879
C10	C14	1.527903
C10	H30	1.094869
C10	C11	1.526635
C11	C12	1.524058
C11	H32	1.090262
C11	H31	1.090711
C12	H34	1.089177
C12	H33	1.091540
C12	C13	1.518954
C13	H35	1.096015
C13	H36	1.092282
C14	H38	1.094621
C14	H37	1.093626
C15	C19	1.460464
C15	C21	1.442773
C15	C20	1.389526
C16	H39	1.092285
C16	H40	1.089213
C16	C17	1.516902
C16	C18	1.518650
C17	C19	1.506039
C17	H41	1.091366
C17	H42	1.096240
C18	H43	1.096622
C18	C20	1.485759
C18	H44	1.091049
C21	C24	1.496611
C22	C26	1.394707
C22	C23	1.517997
C22	C25	1.401806
C23	H45	1.089195
C23	H46	1.092730
C24	C26	1.388675
C24	C27	1.382819
C25	C28	1.387896
C27	C28	1.380947
C27	H47	1.081649
C28	H48	1.079831
C29	H49	1.088251
C29	H51	1.090380
C29	H50	1.087619

Solvation input


CPCM Dielectric	-0.06571773Eh
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	-2161.09954466	Eh
Nuclear Repulsion	3449.61915822	Eh
Electronic Energy	-5610.71870287	Eh
One Electron Energy	-9830.97038721	Eh
Two Electron Energy	4220.25168434	Eh
Potential Energy	-4315.13544694	Eh
Kinetic Energy	2154.03590228	Eh
Virial Ratio	2.00327926
Dispersion correction	-0.033950514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93701	-2.53846	3.39855
y	22.08024	-22.90553	-0.82529
z	2.84816	-4.59551	-1.74735
μ [Debye]			9.93724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.09954466	Eh
Final Single Point Energy	-2161.13349517
CPCM Dielectric	-0.06571773	Eh
Nuclear Repulsion	3449.61915822	Eh
Dispersion correction	-0.033950514	Eh

Report data

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