tefuryltrione_CONF244_octanol

Title:	tefuryltrione_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376534
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_CONF244_octanol
Cl	1.089034	-0.219477	-2.090690
S	-3.859053	-0.880024	0.353920
O	-1.918635	4.534495	-0.600342
O	-2.169706	1.696357	-0.907398
O	1.719361	0.012824	1.309349
O	4.609735	-3.095624	-0.698186
O	2.162262	-3.455372	-0.860504
O	-4.481840	-0.399584	-0.874928
O	-4.435691	-2.065709	0.984897
C	-1.453730	3.592778	0.358273
C	-0.255616	4.239400	1.075344
C	-0.279356	5.683734	0.581452
C	-0.926320	5.528903	-0.782722
C	-1.043929	2.294575	-0.300210
C	3.061961	-1.572754	0.211778
C	5.283821	-0.272957	1.490158
C	4.032459	0.542747	1.216355
C	5.563179	-1.215066	0.333440
C	2.831576	-0.325670	0.945559
C	4.359666	-1.995684	-0.059402
C	1.972855	-2.378982	-0.286256
C	-1.328577	-0.565014	-0.878223
C	-1.850932	0.588678	-1.709335
C	0.545748	-1.949687	-0.142217
C	-2.115163	-1.233088	0.074310
C	0.003108	-0.963762	-0.958170
C	-0.270156	-2.606562	0.757509
C	-1.601645	-2.247296	0.867245
C	-3.870848	0.411837	1.569500
H	-2.276893	3.401786	1.055930
H	-0.336364	4.156067	2.158392
H	0.677534	3.750397	0.782041
H	0.712036	6.133282	0.529353
H	-0.899595	6.308211	1.227722
H	-1.409196	6.437038	-1.148045
H	-0.185273	5.220078	-1.532367
H	-0.260612	2.489034	-1.046768
H	-0.605370	1.637753	0.463316
H	6.137899	0.386971	1.639127
H	5.160637	-0.846185	2.411874
H	4.184951	1.166077	0.326661
H	3.801255	1.215552	2.042652
H	6.376510	-1.906195	0.561199
H	5.876311	-0.647635	-0.551503
H	-2.753329	0.297037	-2.239887
H	-1.117126	0.863664	-2.469876
H	0.130070	-3.389828	1.387510
H	-2.226802	-2.766161	1.579807
H	-4.916948	0.611377	1.806125
H	-3.405033	1.307557	1.170590
H	-3.349903	0.072830	2.463317
H	3.730885	-3.528291	-0.924113

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	1.736605
S2	C25	1.801108
S2	O8	1.459025
S2	C29	1.773888
S2	O9	1.461674
O3	C10	1.421939
O3	C13	1.416615
O4	C14	1.412061
O4	C23	1.404163
O5	C19	1.218172
O6	C20	1.296321
O6	H52	1.005297
O7	C21	1.234606
C10	C14	1.512239
C10	H30	1.095810
C10	C11	1.538762
C11	H32	1.093581
C11	C12	1.526628
C11	H31	1.089246
C12	H34	1.091940
C12	C13	1.517730
C12	H33	1.089801
C13	H35	1.091485
C13	H36	1.098404
C14	H37	1.099431
C14	H38	1.098509
C15	C20	1.391563
C15	C21	1.443674
C15	C19	1.465172
C16	C17	1.518634
C16	H39	1.089562
C16	H40	1.092394
C16	C18	1.517764
C17	H42	1.090362
C17	H41	1.096973
C17	C19	1.506519
C18	H44	1.096884
C18	C20	1.487324
C18	H43	1.091348
C21	C24	1.497223
C22	C25	1.404407
C22	C23	1.514796
C22	C26	1.392400
C23	H46	1.092022
C23	H45	1.086674
C24	C26	1.390067
C24	C27	1.380830
C25	C28	1.386025
C27	C28	1.383466
C27	H47	1.081937
C28	H48	1.080642
C29	H51	1.088677
C29	H49	1.090932
C29	H50	1.085554

Solvation input


CPCM Dielectric	-0.05227480Eh
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	-2161.10689878	Eh
Nuclear Repulsion	3373.66452363	Eh
Electronic Energy	-5534.77142241	Eh
One Electron Energy	-9677.61882577	Eh
Two Electron Energy	4142.84740335	Eh
Potential Energy	-4315.17201752	Eh
Kinetic Energy	2154.06511874	Eh
Virial Ratio	2.00326907
Dispersion correction	-0.031387818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.46252	-5.18196	5.28055
y	29.77646	-28.31993	1.45653
z	14.88441	-12.89755	1.98685
μ [Debye]			14.81092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10689878	Eh
Final Single Point Energy	-2161.1382866
CPCM Dielectric	-0.0522748	Eh
Nuclear Repulsion	3373.66452363	Eh
Dispersion correction	-0.031387818	Eh

Report data

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