tefuryltrione_CONF497_octanol

Title:	tefuryltrione_CONF497_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376489
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_CONF497_octanol
Cl	0.722356	-0.235057	2.070893
S	-3.998074	-1.107873	-0.669067
O	-1.449910	4.436395	-0.736687
O	-1.572120	1.626907	1.525408
O	1.676644	0.293767	-1.289275
O	4.514854	-2.778217	0.825622
O	2.089569	-3.309508	0.616369
O	-4.362647	0.305515	-0.639288
O	-4.327515	-1.870149	-1.870315
C	-1.098489	3.648019	0.395978
C	0.416359	3.419252	0.319604
C	0.879514	4.477832	-0.676541
C	-0.326393	4.571938	-1.591490
C	-1.910057	2.363710	0.369489
C	2.978085	-1.267121	-0.120329
C	5.224015	0.368988	-0.868500
C	3.864021	1.029070	-0.712370
C	5.424364	-0.710715	0.180092
C	2.741843	0.028375	-0.760436
C	4.257168	-1.626377	0.287077
C	1.896239	-2.181040	0.154349
C	-1.554692	-0.632694	0.650401
C	-2.172200	0.363433	1.615076
C	0.465739	-1.801122	-0.074496
C	-2.234639	-1.295149	-0.379760
C	-0.197806	-0.929830	0.778679
C	-0.242798	-2.429261	-1.082973
C	-1.592746	-2.179951	-1.234946
C	-4.750441	-1.934759	0.711929
H	-1.360161	4.216349	1.296695
H	0.896884	3.506512	1.293282
H	0.636516	2.422680	-0.067723
H	1.788370	4.194092	-1.207215
H	1.062226	5.434058	-0.181632
H	-0.404219	5.524445	-2.119294
H	-0.305820	3.773347	-2.344161
H	-2.982802	2.593935	0.357314
H	-1.678242	1.805323	-0.548129
H	5.311109	-0.066412	-1.866486
H	6.014082	1.114217	-0.779114
H	3.698096	1.788243	-1.477024
H	3.801907	1.531735	0.260582
H	5.558313	-0.258660	1.170536
H	6.323703	-1.297954	-0.014008
H	-2.011856	0.006967	2.635137
H	-3.251483	0.442851	1.482109
H	0.256979	-3.116111	-1.753051
H	-2.135889	-2.682672	-2.021800
H	-5.830668	-1.874760	0.573031
H	-4.476538	-1.453389	1.648126
H	-4.436938	-2.976820	0.721168
H	3.657781	-3.296461	0.874987

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	1.731827
S2	O8	1.459954
S2	C25	1.796795
S2	O9	1.460340
S2	C29	1.776780
O3	C13	1.418221
O3	C10	1.424066
O4	C14	1.411818
O4	C23	1.401607
O5	C19	1.218504
O6	C20	1.297370
O6	H52	1.002790
O7	C21	1.234617
C10	C14	1.519472
C10	H30	1.096705
C10	C11	1.533927
C11	C12	1.525585
C11	H31	1.089297
C11	H32	1.091626
C12	H34	1.092102
C12	H33	1.090020
C12	C13	1.516641
C13	H35	1.091743
C13	H36	1.097581
C14	H37	1.097239
C14	H38	1.098889
C15	C19	1.464192
C15	C20	1.389639
C15	C21	1.442597
C16	C17	1.519759
C16	H40	1.089753
C16	H39	1.092307
C16	C18	1.518369
C17	C19	1.504322
C17	H41	1.090216
C17	H42	1.096889
C18	C20	1.487356
C18	H44	1.091483
C18	H43	1.096939
C21	C24	1.497678
C22	C26	1.394950
C22	C25	1.400859
C22	C23	1.517954
C23	H46	1.090339
C23	H45	1.092384
C24	C27	1.383333
C24	C26	1.388290
C25	C28	1.387892
C27	H47	1.081917
C27	C28	1.381163
C28	H48	1.080218
C29	H49	1.090772
C29	H50	1.087752
C29	H51	1.088237

Solvation input


CPCM Dielectric	-0.05033269Eh
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	-2161.10581587	Eh
Nuclear Repulsion	3414.55248055	Eh
Electronic Energy	-5575.65829641	Eh
One Electron Energy	-9759.99059569	Eh
Two Electron Energy	4184.33229927	Eh
Potential Energy	-4315.15219670	Eh
Kinetic Energy	2154.04638083	Eh
Virial Ratio	2.00327729
Dispersion correction	-0.032859877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70651	-5.30721	3.39929
y	20.50832	-21.57056	-1.06224
z	-4.73625	6.24551	1.50927
μ [Debye]			9.83167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10581587	Eh
Final Single Point Energy	-2161.13867575
CPCM Dielectric	-0.05033269	Eh
Nuclear Repulsion	3414.55248055	Eh
Dispersion correction	-0.032859877	Eh

Report data

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