tefuryltrione_CONF292_octanol

Title:	tefuryltrione_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376524
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_CONF292_octanol
Cl	0.759093	0.224653	1.593954
S	-4.049103	-1.462784	-0.519058
O	-0.957906	4.887177	1.408935
O	-1.782832	1.630216	-0.013548
O	1.496785	-0.149008	-1.632325
O	4.556872	-2.631475	0.923252
O	2.149347	-3.199762	1.056052
O	-4.461301	-2.689644	-1.197060
O	-4.708552	-1.128440	0.741869
C	-0.694806	3.532573	1.053239
C	0.528191	3.564260	0.136576
C	0.435386	4.954299	-0.483863
C	-0.113140	5.766347	0.676815
C	-1.943376	2.980516	0.368650
C	2.922618	-1.414245	-0.255956
C	5.073204	-0.106967	-1.647495
C	3.742784	0.616899	-1.530045
C	5.387406	-0.850829	-0.362462
C	2.615485	-0.318355	-1.181259
C	4.240091	-1.671125	0.111316
C	1.888697	-2.233549	0.331170
C	-1.566709	-0.624836	0.490715
C	-2.142581	0.682541	0.969128
C	0.435504	-1.963637	0.098859
C	-2.279051	-1.577272	-0.248997
C	-0.205206	-0.864215	0.654447
C	-0.307570	-2.887313	-0.612506
C	-1.665498	-2.696574	-0.788726
C	-4.245794	-0.121111	-1.664606
H	-0.494102	2.964657	1.968022
H	1.444795	3.470967	0.723062
H	0.527726	2.757094	-0.596239
H	-0.257108	4.961483	-1.328972
H	1.394094	5.332110	-0.839087
H	0.701853	6.126025	1.317447
H	-0.692526	6.636724	0.359658
H	-2.818428	3.109259	1.018857
H	-2.140252	3.543415	-0.549119
H	5.040844	-0.810551	-2.482515
H	5.870377	0.603694	-1.863208
H	3.490983	1.147972	-2.448637
H	3.797562	1.365854	-0.729526
H	5.620173	-0.140185	0.440369
H	6.263961	-1.492461	-0.469802
H	-1.735485	0.928139	1.954622
H	-3.225012	0.638866	1.094751
H	0.171666	-3.756660	-1.042590
H	-2.232040	-3.424100	-1.351702
H	-5.308268	-0.056007	-1.903644
H	-3.678819	-0.337116	-2.568773
H	-3.910631	0.816396	-1.228275
H	3.709521	-3.103546	1.186843

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	1.731525
S2	C25	1.794192
S2	O9	1.461710
S2	C29	1.775121
S2	O8	1.461088
O3	C13	1.422171
O3	C10	1.425024
O4	C23	1.411793
O4	C14	1.412501
O5	C19	1.218043
O6	H52	1.005154
O6	C20	1.296866
O7	C21	1.235702
C10	H30	1.095280
C10	C14	1.527205
C10	C11	1.528724
C11	H32	1.090200
C11	C12	1.525046
C11	H31	1.092169
C12	H34	1.089975
C12	C13	1.519038
C12	H33	1.092616
C13	H36	1.092627
C13	H35	1.097265
C14	H38	1.094493
C14	H37	1.097752
C15	C19	1.466796
C15	C21	1.443942
C15	C20	1.391622
C16	H40	1.089521
C16	C17	1.519142
C16	H39	1.092399
C16	C18	1.517684
C17	H42	1.097618
C17	H41	1.090529
C17	C19	1.505707
C18	H43	1.097148
C18	H44	1.091587
C18	C20	1.487845
C21	C24	1.496192
C22	C23	1.506566
C22	C25	1.400621
C22	C26	1.392049
C23	H45	1.094186
C23	H46	1.090571
C24	C27	1.382525
C24	C26	1.388494
C25	C28	1.385854
C27	H47	1.081852
C27	C28	1.382535
C28	H48	1.080373
C29	H50	1.088869
C29	H49	1.090976
C29	H51	1.087032

Solvation input


CPCM Dielectric	-0.04911283Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10488244	Eh
Nuclear Repulsion	3380.03829277	Eh
Electronic Energy	-5541.14317521	Eh
One Electron Energy	-9690.41087884	Eh
Two Electron Energy	4149.26770363	Eh
Potential Energy	-4315.14565442	Eh
Kinetic Energy	2154.04077198	Eh
Virial Ratio	2.00327947
Dispersion correction	-0.031603188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.10872	-6.08026	4.02845
y	29.16097	-27.28674	1.87423
z	-11.06765	9.55836	-1.50929
μ [Debye]			11.92727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10488244	Eh
Final Single Point Energy	-2161.13648562
CPCM Dielectric	-0.04911283	Eh
Nuclear Repulsion	3380.03829277	Eh
Dispersion correction	-0.031603188	Eh

Report data

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