tefuryltrione_CONF441_octanol

Title:	tefuryltrione_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376500
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_CONF441_octanol
Cl	1.056048	0.871555	0.379308
S	-3.902865	-1.346891	-0.580361
O	-1.229441	4.190185	-0.810196
O	-2.044764	1.772540	0.785090
O	1.772058	-1.584448	-1.894958
O	4.540568	-2.057252	1.856631
O	2.073993	-2.314050	2.126371
O	-4.088754	-0.563852	-1.798730
O	-4.410386	-2.715119	-0.571429
C	-1.837228	4.212624	0.477270
C	-0.696060	4.359068	1.477372
C	0.334547	5.139448	0.672705
C	0.140099	4.562756	-0.721983
C	-2.727845	3.003480	0.684344
C	3.038415	-1.698674	0.078446
C	5.171777	-0.442947	-1.316275
C	4.069118	-1.058042	-2.156959
C	5.525941	-1.370894	-0.168003
C	2.854100	-1.447288	-1.352667
C	4.316961	-1.725961	0.622283
C	1.920768	-1.942448	0.959101
C	-1.339772	-0.279488	-0.133749
C	-1.811378	1.118285	-0.442160
C	0.506839	-1.743311	0.510001
C	-2.155872	-1.417882	-0.166158
C	-0.013417	-0.483314	0.239710
C	-0.335388	-2.839700	0.467649
C	-1.666580	-2.680629	0.128749
C	-4.643643	-0.497576	0.789552
H	-2.498660	5.089339	0.545888
H	-1.015909	4.869955	2.385524
H	-0.299253	3.382597	1.762752
H	1.354196	5.011494	1.035644
H	0.105845	6.207310	0.686723
H	0.371529	5.279495	-1.513830
H	0.776715	3.684344	-0.876733
H	-3.260985	3.145187	1.628747
H	-3.487977	2.963512	-0.106948
H	6.054204	-0.256663	-1.927914
H	4.848353	0.522917	-0.920501
H	4.437231	-1.969101	-2.643234
H	3.748242	-0.388599	-2.956745
H	6.268532	-0.930151	0.499483
H	5.962351	-2.301101	-0.551063
H	-2.714578	1.104759	-1.053440
H	-1.049214	1.618986	-1.043974
H	0.046841	-3.827188	0.690399
H	-2.311073	-3.547267	0.102908
H	-5.715953	-0.454259	0.595180
H	-4.247320	0.509444	0.884880
H	-4.456570	-1.060616	1.701879
H	3.661457	-2.285030	2.280040

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	1.731737
S2	O8	1.460181
S2	O9	1.459351
S2	C25	1.796827
S2	C29	1.773908
O3	C10	1.423895
O3	C13	1.422052
O4	C14	1.411369
O4	C23	1.410199
O5	C19	1.218075
O6	H52	1.001995
O6	C20	1.297447
O7	C21	1.234538
C10	C14	1.515951
C10	H30	1.100377
C10	C11	1.524439
C11	H31	1.089977
C11	H32	1.091968
C11	C12	1.522706
C12	C13	1.521689
C12	H34	1.092168
C12	H33	1.089854
C13	H36	1.095826
C13	H35	1.092839
C14	H37	1.093717
C14	H38	1.097971
C15	C19	1.464668
C15	C21	1.443646
C15	C20	1.389670
C16	C17	1.516888
C16	H40	1.092764
C16	H39	1.089716
C16	C18	1.518238
C17	H42	1.091225
C17	H41	1.096357
C17	C19	1.508200
C18	H44	1.096574
C18	C20	1.487366
C18	H43	1.091436
C21	C24	1.496844
C22	C25	1.401075
C22	C26	1.392923
C22	C23	1.507083
C23	H45	1.090695
C23	H46	1.092600
C24	C26	1.389718
C24	C27	1.383188
C25	C28	1.385968
C27	H47	1.082058
C27	C28	1.382834
C28	H48	1.080324
C29	H50	1.086392
C29	H49	1.090645
C29	H51	1.088279

Solvation input


CPCM Dielectric	-0.04884488Eh
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	-2161.10610411	Eh
Nuclear Repulsion	3370.55829410	Eh
Electronic Energy	-5531.66439822	Eh
One Electron Energy	-9672.05882427	Eh
Two Electron Energy	4140.39442605	Eh
Potential Energy	-4315.17163801	Eh
Kinetic Energy	2154.06553389	Eh
Virial Ratio	2.00326850
Dispersion correction	-0.031314288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15180	-2.00398	3.14782
y	23.78048	-22.25516	1.52532
z	0.68292	1.08418	1.76710
μ [Debye]			9.96113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10610411	Eh
Final Single Point Energy	-2161.1374184
CPCM Dielectric	-0.04884488	Eh
Nuclear Repulsion	3370.5582941	Eh
Dispersion correction	-0.031314288	Eh

Report data

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