tefuryltrione_CONF515_octanol

Title:	tefuryltrione_CONF515_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376484
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_CONF515_octanol
Cl	0.953840	-0.143133	1.815067
S	-3.889187	-1.064761	-0.647444
O	-0.904099	5.187999	1.312802
O	-1.339054	1.667612	0.683640
O	1.742950	-0.245321	-1.502729
O	4.530067	-3.264487	0.762655
O	2.072237	-3.568131	0.887366
O	-4.365002	-2.058016	-1.606808
O	-4.610197	-0.943565	0.617210
C	-0.856305	3.969489	0.578581
C	-1.622959	4.216304	-0.720914
C	-1.525387	5.728764	-0.878590
C	-1.593145	6.182383	0.568117
C	-1.439174	2.857728	1.431017
C	3.030989	-1.754959	-0.246776
C	5.239500	0.019522	-0.578209
C	4.076214	0.168538	-1.540052
C	5.535184	-1.450316	-0.343059
C	2.843516	-0.584493	-1.106684
C	4.313610	-2.185923	0.077593
C	1.915317	-2.516174	0.260951
C	-1.403475	-0.662934	0.589722
C	-1.898994	0.551007	1.329485
C	0.497805	-2.089133	0.041164
C	-2.161100	-1.416515	-0.313824
C	-0.066949	-1.027008	0.733119
C	-0.296877	-2.836427	-0.809893
C	-1.622888	-2.493732	-1.000392
C	-3.869285	0.506844	-1.473301
H	0.193645	3.734079	0.360338
H	-1.202490	3.666592	-1.561787
H	-2.669196	3.914587	-0.615610
H	-2.323951	6.150620	-1.488175
H	-0.571997	6.012521	-1.329120
H	-1.114768	7.148027	0.743802
H	-2.634346	6.260744	0.903471
H	-0.888406	2.765814	2.377394
H	-2.485545	3.086903	1.679170
H	6.124282	0.514892	-0.976416
H	5.004827	0.502617	0.372928
H	4.358085	-0.220683	-2.525491
H	3.804148	1.214715	-1.685446
H	6.312060	-1.595250	0.409311
H	5.902487	-1.917667	-1.264552
H	-1.578876	0.490251	2.376897
H	-2.988217	0.612298	1.356000
H	0.122028	-3.677465	-1.346371
H	-2.224214	-3.071414	-1.687427
H	-3.464404	1.284404	-0.830774
H	-4.902162	0.745800	-1.729191
H	-3.275005	0.425218	-2.380889
H	3.639933	-3.682097	0.968693

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	1.730276
S2	O9	1.460785
S2	C25	1.794803
S2	C29	1.775494
S2	O8	1.460594
O3	C13	1.420612
O3	C10	1.423422
O4	C14	1.408891
O4	C23	1.406220
O5	C19	1.217840
O6	C20	1.295941
O6	H52	1.004584
O7	C21	1.234355
C10	H30	1.097927
C10	C11	1.528844
C10	C14	1.517365
C11	H32	1.093953
C11	C12	1.523784
C11	H31	1.089057
C12	C13	1.517670
C12	H33	1.089615
C12	H34	1.091993
C13	H36	1.096678
C13	H35	1.091869
C14	H37	1.098828
C14	H38	1.099542
C15	C20	1.391424
C15	C21	1.442900
C15	C19	1.464438
C16	H39	1.089403
C16	H40	1.092297
C16	C17	1.516767
C16	C18	1.517613
C17	H42	1.090709
C17	H41	1.096373
C17	C19	1.508114
C18	C20	1.486711
C18	H44	1.096575
C18	H43	1.091147
C21	C24	1.496666
C22	C23	1.505470
C22	C25	1.399384
C22	C26	1.392629
C23	H45	1.096922
C23	H46	1.091268
C24	C26	1.387753
C24	C27	1.383570
C25	C28	1.386162
C27	H47	1.081959
C27	C28	1.382764
C28	H48	1.080429
C29	H49	1.086908
C29	H51	1.087910
C29	H50	1.090603

Solvation input


CPCM Dielectric	-0.04960191Eh
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	-2161.10823411	Eh
Nuclear Repulsion	3325.18613075	Eh
Electronic Energy	-5486.29436486	Eh
One Electron Energy	-9580.91234263	Eh
Two Electron Energy	4094.61797777	Eh
Potential Energy	-4315.18155153	Eh
Kinetic Energy	2154.07331742	Eh
Virial Ratio	2.00326587
Dispersion correction	-0.029741575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.85393	0.44129	3.29522
y	32.13631	-30.45135	1.68496
z	-10.39497	9.00055	-1.39441
μ [Debye]			10.05278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10823411	Eh
Final Single Point Energy	-2161.13797569
CPCM Dielectric	-0.04960191	Eh
Nuclear Repulsion	3325.18613075	Eh
Dispersion correction	-0.029741575	Eh

Report data

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