tefuryltrione_CONF78_octanol

Title:	tefuryltrione_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376441
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_CONF78_octanol
Cl	1.231825	-0.398480	-2.152537
S	-3.646703	-0.378097	0.526623
O	-1.485980	3.746738	1.209867
O	-1.728459	1.920383	-0.990184
O	1.891635	-0.074711	1.266508
O	4.533920	-3.492366	-0.555153
O	2.052093	-3.685357	-0.680116
O	-4.269955	0.265347	-0.624800
O	-4.359173	-1.496246	1.143638
C	-0.738769	3.861177	0.002235
C	-1.530049	4.816624	-0.903921
C	-2.926508	4.814413	-0.290596
C	-2.605083	4.617770	1.179201
C	-0.500756	2.487625	-0.586093
C	3.104370	-1.776617	0.192887
C	5.389265	-0.075588	0.278241
C	4.233329	0.272193	1.196736
C	5.618112	-1.576450	0.272440
C	2.972360	-0.495661	0.890857
C	4.365440	-2.311705	-0.045229
C	1.952500	-2.541989	-0.226467
C	-1.165992	-0.427605	-0.855983
C	-1.597255	0.733343	-1.728297
C	0.569561	-1.981853	-0.117257
C	-1.991214	-0.974801	0.138762
C	0.111669	-0.974541	-0.958565
C	-0.292554	-2.527917	0.813258
C	-1.572628	-2.022980	0.943687
C	-3.356362	0.839593	1.781107
H	0.252022	4.275644	0.225986
H	-1.099295	5.818325	-0.853016
H	-1.515990	4.511053	-1.950096
H	-3.525303	3.985455	-0.671070
H	-3.475116	5.738113	-0.473419
H	-2.359159	5.576179	1.655357
H	-3.417692	4.161716	1.749110
H	0.179948	2.595922	-1.441243
H	0.009254	1.853967	0.152438
H	5.177419	0.267745	-0.737567
H	6.295884	0.434866	0.603531
H	3.998853	1.337451	1.164370
H	4.501758	0.044929	2.235274
H	5.960345	-1.913317	1.258516
H	6.391003	-1.869307	-0.440373
H	-2.562145	0.522876	-2.181524
H	-0.891063	0.865170	-2.551078
H	0.037630	-3.330552	1.459395
H	-2.228931	-2.452080	1.687087
H	-4.329885	1.235838	2.073758
H	-2.729920	1.636155	1.389063
H	-2.878859	0.369700	2.638903
H	3.629559	-3.896122	-0.709072

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	1.735559
S2	C29	1.772229
S2	O9	1.462388
S2	O8	1.458848
S2	C25	1.801981
O3	C10	1.424709
O3	C13	1.418460
O4	C14	1.411491
O4	C23	1.403955
O5	C19	1.219130
O6	C20	1.297061
O6	H52	1.002287
O7	C21	1.234102
C10	C14	1.513085
C10	C11	1.536269
C10	H30	1.097048
C11	C12	1.525212
C11	H31	1.091579
C11	H32	1.089979
C12	C13	1.517328
C12	H33	1.091095
C12	H34	1.089778
C13	H35	1.098067
C13	H36	1.092298
C14	H37	1.098348
C14	H38	1.098663
C15	C20	1.390437
C15	C21	1.445149
C15	C19	1.464731
C16	H40	1.090108
C16	H39	1.092988
C16	C17	1.516830
C16	C18	1.518220
C17	H41	1.091238
C17	H42	1.096478
C17	C19	1.507715
C18	C20	1.486843
C18	H43	1.096790
C18	H44	1.091434
C21	C24	1.496061
C22	C23	1.514833
C22	C25	1.403543
C22	C26	1.393585
C23	H46	1.092270
C23	H45	1.086611
C24	C26	1.390015
C24	C27	1.381045
C25	C28	1.386289
C27	H47	1.082006
C27	C28	1.382231
C28	H48	1.080511
C29	H50	1.086572
C29	H51	1.088404
C29	H49	1.091055

Solvation input


CPCM Dielectric	-0.04656853Eh
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	-2161.10704391	Eh
Nuclear Repulsion	3406.14902042	Eh
Electronic Energy	-5567.25606433	Eh
One Electron Energy	-9743.39212764	Eh
Two Electron Energy	4176.13606331	Eh
Potential Energy	-4315.15912961	Eh
Kinetic Energy	2154.05208570	Eh
Virial Ratio	2.00327520
Dispersion correction	-0.032875852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53557	0.94572	4.48130
y	29.49208	-28.08037	1.41171
z	9.56225	-8.92929	0.63297
μ [Debye]			12.05027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10704391	Eh
Final Single Point Energy	-2161.13991976
CPCM Dielectric	-0.04656853	Eh
Nuclear Repulsion	3406.14902042	Eh
Dispersion correction	-0.032875852	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License