tefuryltrione_CONF665_octanol

Title:	tefuryltrione_CONF665_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/296384
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23ClO7S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

52
tefuryltrione_CONF665_octanol
Cl	2.053547	0.768096	0.108824
S	-3.362326	-0.410293	0.585005
O	-3.042767	3.838230	-2.021814
O	-1.780891	2.177971	-0.177083
O	1.955397	-2.017351	2.104582
O	4.836210	-2.863982	-1.502193
O	2.484621	-2.237069	-1.963404
O	-3.970766	-1.696655	0.925082
O	-3.469708	0.654344	1.576546
C	-3.323726	3.942145	-0.637008
C	-3.633641	5.416384	-0.401520
C	-2.699857	6.105093	-1.394639
C	-2.605799	5.092521	-2.535950
C	-2.151964	3.480178	0.209470
C	3.327424	-2.326634	0.223294
C	5.573424	-2.194209	1.977329
C	4.223373	-2.506989	2.595376
C	5.734374	-2.946475	0.669068
C	3.067261	-2.245362	1.662498
C	4.585167	-2.699556	-0.241441
C	2.299149	-2.066106	-0.753965
C	-0.602886	0.181905	0.292947
C	-0.842479	1.612173	0.697073
C	0.932046	-1.599272	-0.365138
C	-1.639839	-0.759589	0.195704
C	0.678197	-0.284518	0.007134
C	-0.120943	-2.483227	-0.492992
C	-1.405260	-2.068603	-0.195405
C	-4.068435	0.108341	-0.961033
H	-4.184236	3.299823	-0.422865
H	-4.678498	5.621929	-0.640877
H	-3.464422	5.727002	0.630221
H	-1.721828	6.284395	-0.945724
H	-3.082113	7.067346	-1.733840
H	-3.251864	5.369835	-3.374359
H	-1.586370	5.005911	-2.922852
H	-1.296960	4.164781	0.107756
H	-2.455759	3.502971	1.264806
H	5.664089	-1.120369	1.797106
H	6.374660	-2.470070	2.662456
H	4.058335	-1.941751	3.513669
H	4.177804	-3.568005	2.869386
H	5.781302	-4.026510	0.854386
H	6.658826	-2.679058	0.154410
H	0.091725	2.178505	0.670798
H	-1.189022	1.639879	1.736503
H	0.057813	-3.504714	-0.801739
H	-2.214714	-2.779940	-0.273695
H	-3.526358	0.956319	-1.366083
H	-5.106405	0.382079	-0.766666
H	-4.035402	-0.727540	-1.657597
H	3.986506	-2.687723	-2.010462

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	1.734913
S2	C25	1.800146
S2	C29	1.777021
S2	O8	1.463072
S2	O9	1.458813
O3	C13	1.424262
O3	C10	1.416836
O4	C14	1.408141
O4	C23	1.401746
O5	C19	1.218059
O6	C20	1.295976
O6	H52	1.005685
O7	C21	1.235464
C10	C11	1.524757
C10	C14	1.517552
C10	H30	1.094949
C11	C12	1.527271
C11	H31	1.091452
C11	H32	1.090692
C12	C13	1.528640
C12	H33	1.090970
C12	H34	1.089545
C13	H35	1.094181
C13	H36	1.093814
C14	H37	1.100027
C14	H38	1.098428
C15	C19	1.464786
C15	C21	1.442310
C15	C20	1.391750
C16	C18	1.517681
C16	C17	1.517383
C16	H39	1.092627
C16	H40	1.089714
C17	C19	1.508411
C17	H42	1.096774
C17	H41	1.090868
C18	C20	1.486833
C18	H43	1.096823
C18	H44	1.091328
C21	C24	1.496025
C22	C23	1.505453
C22	C25	1.403972
C22	C26	1.392987
C23	H46	1.096027
C23	H45	1.092776
C24	C26	1.389822
C24	C27	1.380764
C25	C28	1.386186
C27	C28	1.382006
C27	H47	1.081995
C28	H48	1.080438
C29	H50	1.090914
C29	H51	1.088572
C29	H49	1.084887

Solvation input


CPCM Dielectric	-0.04983264Eh
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	-2161.10601122	Eh
Nuclear Repulsion	3294.40603458	Eh
Electronic Energy	-5455.51204580	Eh
One Electron Energy	-9520.48410371	Eh
Two Electron Energy	4064.97205791	Eh
Potential Energy	-4315.17006194	Eh
Kinetic Energy	2154.06405072	Eh
Virial Ratio	2.00326915
Dispersion correction	-0.029806486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35007	10.39719	3.04712
y	21.82745	-21.14291	0.68453
z	-1.32704	0.77077	-0.55628
μ [Debye]			8.06314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10601122	Eh
CPCM Dielectric	-0.04983264	Eh
Nuclear Repulsion	3294.40603458	Eh
Dispersion correction	-0.029806486	Eh

Report data

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