tefuryltrione_CONF151_octanol

Title:	tefuryltrione_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376554
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_CONF151_octanol
Cl	1.647731	-0.286875	-1.832744
S	-3.379765	-0.173168	0.541095
O	-2.787998	3.950000	0.859095
O	-1.247983	2.035274	-0.552512
O	2.224301	-0.517757	1.535741
O	4.484322	-3.983681	-0.668153
O	1.999475	-3.882449	-0.795916
O	-3.863992	0.682788	-0.536364
O	-4.242893	-1.282398	0.943464
C	-1.837105	4.312728	-0.123673
C	-2.395317	5.593416	-0.735306
C	-3.904285	5.338187	-0.718767
C	-4.088540	4.332182	0.426199
C	-1.655140	3.232145	-1.174407
C	3.251289	-2.212848	0.275761
C	5.705140	-0.796163	0.546300
C	4.594207	-0.445473	1.517487
C	5.772037	-2.300198	0.352275
C	3.255452	-1.016364	1.120895
C	4.445916	-2.854942	-0.029520
C	2.025832	-2.784274	-0.232291
C	-0.828248	-0.283139	-0.700613
C	-1.123266	0.978009	-1.469225
C	0.712544	-2.079856	-0.093828
C	-1.764616	-0.876408	0.160032
C	0.406673	-0.921254	-0.800524
C	-0.256443	-2.659342	0.702364
C	-1.491512	-2.053461	0.838548
C	-3.046148	0.797259	1.987577
H	-0.884050	4.476051	0.388567
H	-2.135924	6.446283	-0.105910
H	-2.008187	5.793563	-1.735052
H	-4.239375	4.915772	-1.666429
H	-4.473741	6.252141	-0.553830
H	-4.613712	4.766572	1.280105
H	-4.659266	3.456627	0.101723
H	-2.584792	3.074603	-1.740122
H	-0.898354	3.569675	-1.896348
H	5.529269	-0.309155	-0.415891
H	6.661197	-0.428817	0.918493
H	4.484875	0.633795	1.634920
H	4.829974	-0.844207	2.511518
H	6.082769	-2.791496	1.282255
H	6.504348	-2.581787	-0.406554
H	-2.035095	0.843878	-2.058097
H	-0.325835	1.183787	-2.187453
H	-0.044918	-3.574425	1.239641
H	-2.229392	-2.510424	1.482579
H	-2.690197	0.137858	2.776931
H	-3.984449	1.262299	2.292521
H	-2.304268	1.556817	1.765789
H	3.540005	-4.265429	-0.853835

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	1.734399
S2	C25	1.802349
S2	O8	1.458785
S2	C29	1.773510
S2	O9	1.461945
O3	C10	1.414780
O3	C13	1.422980
O4	C23	1.404894
O4	C14	1.408911
O5	C19	1.218187
O6	C20	1.297451
O6	H52	1.002793
O7	C21	1.234648
C10	C11	1.525076
C10	C14	1.518161
C10	H30	1.094248
C11	H32	1.090606
C11	C12	1.530490
C11	H31	1.091241
C12	H34	1.089402
C12	H33	1.090313
C12	C13	1.535234
C13	H35	1.092546
C13	H36	1.094353
C14	H38	1.099022
C14	H37	1.099593
C15	C19	1.464870
C15	C20	1.390185
C15	C21	1.444434
C16	C17	1.516694
C16	H40	1.089732
C16	H39	1.092666
C16	C18	1.517973
C17	C19	1.508465
C17	H42	1.096664
C17	H41	1.091129
C18	C20	1.487315
C18	H43	1.096718
C18	H44	1.091510
C21	C24	1.496697
C22	C26	1.393629
C22	C25	1.403376
C22	C23	1.506086
C23	H45	1.093706
C23	H46	1.092745
C24	C27	1.381543
C24	C26	1.391163
C25	C28	1.385793
C27	H47	1.082029
C27	C28	1.382401
C28	H48	1.080767
C29	H49	1.088389
C29	H50	1.090716
C29	H51	1.084668

Solvation input


CPCM Dielectric	-0.04727833Eh
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	-2161.10641743	Eh
Nuclear Repulsion	3338.69052761	Eh
Electronic Energy	-5499.79694504	Eh
One Electron Energy	-9609.23915191	Eh
Two Electron Energy	4109.44220688	Eh
Potential Energy	-4315.16101714	Eh
Kinetic Energy	2154.05459971	Eh
Virial Ratio	2.00327374
Dispersion correction	-0.031107750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.85011	7.56016	3.71005
y	29.15628	-28.10214	1.05413
z	6.66257	-6.41221	0.25035
μ [Debye]			9.82408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10641743	Eh
Final Single Point Energy	-2161.13752518
CPCM Dielectric	-0.04727833	Eh
Nuclear Repulsion	3338.69052761	Eh
Dispersion correction	-0.031107750	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License