tefuryltrione_CONF582_water

Title:	tefuryltrione_CONF582_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376354
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_CONF582_water
Cl	0.740537	-0.427141	2.111853
S	-3.987008	-0.922099	-0.585067
O	-1.544966	4.547748	-0.322563
O	-1.505667	1.540275	1.668363
O	1.668894	0.425358	-1.079432
O	4.512242	-2.906181	0.590807
O	2.088126	-3.412212	0.299930
O	-4.639465	-1.443806	0.617190
O	-4.193797	0.487308	-0.918474
C	-1.066965	3.652416	0.676049
C	0.431349	3.515299	0.424184
C	0.524381	3.706565	-1.084921
C	-0.559994	4.741306	-1.336555
C	-1.830738	2.342409	0.551708
C	2.969561	-1.279679	-0.129600
C	5.215480	0.437214	-0.672258
C	3.859103	1.073367	-0.417653
C	5.418727	-0.767283	0.228581
C	2.735464	0.089791	-0.588540
C	4.252670	-1.688849	0.218104
C	1.889937	-2.226158	0.012822
C	-1.533230	-0.664628	0.660901
C	-2.134952	0.284564	1.680051
C	0.459797	-1.817439	-0.152849
C	-2.228665	-1.226391	-0.418438
C	-0.185876	-1.000103	0.766894
C	-0.264436	-2.353097	-1.201367
C	-1.608737	-2.058767	-1.336890
C	-4.539416	-1.893413	-1.961925
H	-1.273951	4.086328	1.660176
H	0.974112	4.307123	0.944505
H	0.835258	2.562186	0.766077
H	0.304662	2.777079	-1.611531
H	1.505748	4.048630	-1.411942
H	-0.158156	5.758186	-1.268419
H	-1.027830	4.633984	-2.318013
H	-2.907842	2.548477	0.530655
H	-1.569722	1.841420	-0.390611
H	5.290564	0.131809	-1.717915
H	6.008376	1.162258	-0.494584
H	3.686545	1.928705	-1.071244
H	3.807852	1.438005	0.615272
H	5.550733	-0.444055	1.268159
H	6.317923	-1.323945	-0.039393
H	-1.993215	-0.135430	2.677823
H	-3.211961	0.396702	1.550525
H	0.217207	-2.999221	-1.922748
H	-2.145711	-2.494344	-2.165896
H	-4.074370	-1.561256	-2.886546
H	-5.613626	-1.711994	-2.015102
H	-4.363237	-2.952017	-1.787638
H	3.657333	-3.427604	0.560754

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	1.730734
S2	C25	1.792241
S2	O8	1.464001
S2	C29	1.773230
S2	O9	1.462994
O3	C13	1.426820
O3	C10	1.423843
O4	C23	1.404616
O4	C14	1.412802
O5	C19	1.221127
O6	H52	1.001826
O6	C20	1.299301
O7	C21	1.236298
C10	H30	1.095276
C10	C14	1.521489
C10	C11	1.525510
C11	H31	1.091930
C11	H32	1.090164
C11	C12	1.524020
C12	H34	1.089510
C12	H33	1.090660
C12	C13	1.519828
C13	H36	1.092542
C13	H35	1.095519
C14	H37	1.096841
C14	H38	1.098674
C15	C20	1.390930
C15	C19	1.463173
C15	C21	1.442808
C16	H39	1.091929
C16	H40	1.089009
C16	C17	1.519629
C16	C18	1.517772
C17	H42	1.096595
C17	H41	1.090211
C17	C19	1.503060
C18	H43	1.096642
C18	H44	1.090979
C18	C20	1.486298
C21	C24	1.496596
C22	C23	1.517136
C22	C26	1.392530
C22	C25	1.401492
C23	H46	1.090550
C23	H45	1.091803
C24	C27	1.382329
C24	C26	1.389554
C25	C28	1.385898
C27	H47	1.081595
C27	C28	1.382802
C28	H48	1.079500
C29	H49	1.086977
C29	H50	1.090719
C29	H51	1.087225

Solvation input


CPCM Dielectric	-0.06518318Eh
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	-2161.10093002	Eh
Nuclear Repulsion	3429.24036456	Eh
Electronic Energy	-5590.34129459	Eh
One Electron Energy	-9790.14882738	Eh
Two Electron Energy	4199.80753279	Eh
Potential Energy	-4315.14495955	Eh
Kinetic Energy	2154.04402953	Eh
Virial Ratio	2.00327612
Dispersion correction	-0.033237267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63241	-4.84072	3.79169
y	19.96672	-21.55782	-1.59111
z	-13.14806	11.08225	-2.06582
μ [Debye]			11.69673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10093002	Eh
Final Single Point Energy	-2161.13416729
CPCM Dielectric	-0.06518318	Eh
Nuclear Repulsion	3429.24036456	Eh
Dispersion correction	-0.033237267	Eh

Report data

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