tefuryltrione_CONF483_water

Title:	tefuryltrione_CONF483_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376378
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_CONF483_water
Cl	0.775392	0.250734	-1.584558
S	-4.081574	-1.496111	0.325000
O	-1.361524	5.240868	-0.364170
O	-1.708780	1.653928	-0.279036
O	1.488933	-0.102924	1.623586
O	4.562724	-2.682613	-0.817959
O	2.147369	-3.221305	-0.986361
O	-4.685450	-1.214423	-0.977140
O	-4.517060	-2.708086	1.017884
C	-1.231874	3.930040	0.178587
C	0.246518	3.762663	0.527886
C	0.925279	4.696766	-0.466525
C	-0.078604	5.832250	-0.550177
C	-1.727796	2.937952	-0.862483
C	2.917880	-1.405812	0.285238
C	5.052546	-0.077968	1.677150
C	3.736816	0.659515	1.495682
C	5.386991	-0.869620	0.426903
C	2.610034	-0.283503	1.175593
C	4.240757	-1.689136	-0.046193
C	1.886146	-2.230771	-0.292287
C	-1.573345	-0.646430	-0.587706
C	-2.136057	0.631905	-1.149875
C	0.430132	-1.948634	-0.097538
C	-2.302792	-1.596050	0.135672
C	-0.200706	-0.860953	-0.686133
C	-0.330791	-2.871945	0.598283
C	-1.696066	-2.695935	0.721758
C	-4.346640	-0.122421	1.415231
H	-1.865129	3.850584	1.068880
H	0.430829	4.096912	1.550789
H	0.585854	2.729350	0.454903
H	1.050063	4.210498	-1.436185
H	1.905661	5.037110	-0.135510
H	0.107439	6.573885	0.234872
H	-0.062406	6.352235	-1.510125
H	-2.743836	3.208349	-1.179004
H	-1.087818	2.965087	-1.755773
H	5.854117	0.628328	1.888614
H	4.985551	-0.751348	2.534277
H	3.818422	1.360150	0.655820
H	3.474879	1.242274	2.378528
H	6.251933	-1.517692	0.575207
H	5.644635	-0.188823	-0.393291
H	-3.222575	0.617794	-1.237597
H	-1.754604	0.783826	-2.165943
H	0.141403	-3.730509	1.056243
H	-2.271642	-3.421732	1.276756
H	-5.423310	-0.029600	1.561476
H	-3.955595	0.796920	0.987231
H	-3.861107	-0.326800	2.367414
H	3.717190	-3.152485	-1.086094

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	1.730833
S2	C25	1.791619
S2	O8	1.462731
S2	C29	1.773665
S2	O9	1.462402
O3	C10	1.424663
O3	C13	1.424856
O4	C23	1.409063
O4	C14	1.410493
O5	C19	1.220727
O6	C20	1.298569
O6	H52	1.003795
O7	C21	1.237390
C10	H30	1.095421
C10	C14	1.521185
C10	C11	1.528289
C11	C12	1.523850
C11	H32	1.090051
C11	H31	1.091798
C12	H34	1.089291
C12	H33	1.091910
C12	C13	1.517927
C13	H36	1.091855
C13	H35	1.095872
C14	H38	1.099216
C14	H37	1.098015
C15	C20	1.392883
C15	C19	1.465291
C15	C21	1.441724
C16	C17	1.519196
C16	H39	1.089076
C16	H40	1.092060
C16	C18	1.517130
C17	H41	1.096776
C17	H42	1.089787
C17	C19	1.503788
C18	C20	1.486364
C18	H43	1.090924
C18	H44	1.096624
C21	C24	1.495829
C22	C23	1.505596
C22	C25	1.398981
C22	C26	1.392783
C23	H46	1.095893
C23	H45	1.090145
C24	C27	1.384079
C24	C26	1.388327
C25	C28	1.386131
C27	H47	1.081585
C27	C28	1.382100
C28	H48	1.079857
C29	H51	1.088194
C29	H49	1.090514
C29	H50	1.086871

Solvation input


CPCM Dielectric	-0.06084246Eh
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	-2161.10376283	Eh
Nuclear Repulsion	3366.63146051	Eh
Electronic Energy	-5527.73522334	Eh
One Electron Energy	-9663.71090258	Eh
Two Electron Energy	4135.97567924	Eh
Potential Energy	-4315.15398151	Eh
Kinetic Energy	2154.05021869	Eh
Virial Ratio	2.00327455
Dispersion correction	-0.030916029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69569	-6.24308	4.45261
y	28.79126	-26.99492	1.79635
z	9.49162	-8.44446	1.04716
μ [Debye]			12.49084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10376283	Eh
Final Single Point Energy	-2161.13467886
CPCM Dielectric	-0.06084246	Eh
Nuclear Repulsion	3366.63146051	Eh
Dispersion correction	-0.030916029	Eh

Report data

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