tefuryltrione_CONF72_octanol

Title:	tefuryltrione_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376444
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_CONF72_octanol
Cl	0.956558	-0.424024	-2.250550
S	-3.962150	-0.878369	0.293190
O	-1.923540	3.093592	1.029846
O	-2.300904	1.656271	-1.447352
O	1.850864	0.548028	0.930521
O	4.526576	-3.050445	-0.435841
O	2.063105	-3.350574	-0.323564
O	-4.550400	-0.956192	-1.040699
O	-4.399624	-1.863672	1.279882
C	-0.824917	2.606895	0.269409
C	0.305903	3.611300	0.490000
C	-0.453440	4.915694	0.710698
C	-1.699653	4.437806	1.441825
C	-1.195699	2.509277	-1.202998
C	3.076859	-1.290258	0.148364
C	5.412311	0.244457	0.839173
C	4.140149	0.987098	0.466508
C	5.582342	-0.993790	-0.022225
C	2.922313	0.107114	0.554306
C	4.342552	-1.812710	-0.095425
C	1.937259	-2.154131	-0.044399
C	-1.417210	-0.545858	-0.912981
C	-1.998051	0.381798	-1.961275
C	0.525405	-1.663300	0.067965
C	-2.169333	-1.037941	0.167493
C	-0.069907	-0.902199	-0.932741
C	-0.243556	-2.096976	1.130061
C	-1.591145	-1.789375	1.177843
C	-4.276566	0.726604	0.977526
H	-0.563345	1.615823	0.649366
H	0.880216	3.345114	1.379192
H	1.002133	3.653538	-0.348647
H	-0.709585	5.384634	-0.241210
H	0.109986	5.643338	1.294447
H	-1.553716	4.468114	2.527548
H	-2.581502	5.040461	1.211217
H	-1.469677	3.500522	-1.578938
H	-0.317826	2.187054	-1.773150
H	6.276906	0.896012	0.714909
H	5.379827	-0.041096	1.893077
H	4.205414	1.339324	-0.570156
H	3.988943	1.865248	1.094775
H	6.403574	-1.620280	0.330333
H	5.830730	-0.708553	-1.051834
H	-2.924647	-0.028877	-2.352190
H	-1.315373	0.460439	-2.809403
H	0.200967	-2.690324	1.918262
H	-2.182308	-2.158364	2.003376
H	-5.346891	0.766090	1.184058
H	-4.005858	1.497586	0.265100
H	-3.720176	0.842157	1.904949
H	3.627957	-3.496131	-0.478704

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	1.737499
S2	C29	1.772882
S2	O9	1.461426
S2	O8	1.459916
S2	C25	1.804288
O3	C13	1.423644
O3	C10	1.422009
O4	C14	1.417324
O4	C23	1.407167
O5	C19	1.218173
O6	C20	1.296818
O6	H52	1.003987
O7	C21	1.235009
C10	H30	1.093166
C10	C14	1.521509
C10	C11	1.528478
C11	H32	1.090802
C11	H31	1.091491
C11	C12	1.525370
C12	C13	1.521831
C12	H33	1.091624
C12	H34	1.089806
C13	H35	1.095906
C13	H36	1.092717
C14	H37	1.094971
C14	H38	1.095245
C15	C21	1.442956
C15	C20	1.390816
C15	C19	1.463326
C16	H40	1.092387
C16	C17	1.519471
C16	H39	1.089720
C16	C18	1.517950
C17	H41	1.096811
C17	C19	1.505060
C17	H42	1.090289
C18	H43	1.091425
C18	C20	1.487638
C18	H44	1.096883
C21	C24	1.498957
C22	C23	1.515534
C22	C25	1.405439
C22	C26	1.393770
C23	H46	1.091584
C23	H45	1.086300
C24	C27	1.381095
C24	C26	1.391073
C25	C28	1.385555
C27	H47	1.082092
C27	C28	1.383075
C28	H48	1.080339
C29	H50	1.084088
C29	H51	1.087674
C29	H49	1.090784

Solvation input


CPCM Dielectric	-0.04538304Eh
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	-2161.10251641	Eh
Nuclear Repulsion	3440.55266920	Eh
Electronic Energy	-5601.65518561	Eh
One Electron Energy	-9811.97885087	Eh
Two Electron Energy	4210.32366526	Eh
Potential Energy	-4315.15482693	Eh
Kinetic Energy	2154.05231052	Eh
Virial Ratio	2.00327300
Dispersion correction	-0.033975243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72995	-4.66908	5.06087
y	30.28772	-27.82274	2.46498
z	10.83670	-10.29458	0.54212
μ [Debye]			14.37463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10251641	Eh
Final Single Point Energy	-2161.13649166
CPCM Dielectric	-0.04538304	Eh
Nuclear Repulsion	3440.5526692	Eh
Dispersion correction	-0.033975243	Eh

Report data

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