tefuryltrione_CONF311_octanol

Title:	tefuryltrione_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376521
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_CONF311_octanol
Cl	1.215455	0.705648	-0.619197
S	-3.814800	-1.182907	0.632393
O	-0.769076	4.171283	0.016612
O	-1.752995	1.611190	-1.276251
O	1.830918	-1.242445	2.067663
O	4.622113	-2.699604	-1.406198
O	2.164225	-2.792256	-1.716603
O	-4.368864	-2.523638	0.799899
O	-3.978883	-0.239199	1.734803
C	-1.253711	4.028553	-1.316408
C	-1.863570	5.382349	-1.701651
C	-1.239089	6.342732	-0.696530
C	-1.108901	5.451806	0.524706
C	-2.276170	2.913440	-1.436198
C	3.124845	-1.871801	0.212365
C	5.357194	-0.626005	1.470084
C	4.169658	-0.971331	2.348427
C	5.630315	-1.758185	0.497235
C	2.935616	-1.341054	1.564025
C	4.407288	-2.122159	-0.265585
C	2.010314	-2.202014	-0.642262
C	-1.222397	-0.274763	0.029243
C	-1.655660	1.168584	0.058533
C	0.597506	-1.873203	-0.275458
C	-2.068125	-1.367346	0.259048
C	0.106385	-0.573895	-0.264697
C	-0.273272	-2.922677	-0.042920
C	-1.605841	-2.673151	0.225867
C	-4.517999	-0.501617	-0.847983
H	-0.398862	3.793283	-1.961989
H	-1.655580	5.643231	-2.738731
H	-2.951044	5.362813	-1.580518
H	-1.850106	7.225451	-0.508480
H	-0.256378	6.678275	-1.035404
H	-0.328801	5.771280	1.218756
H	-2.054846	5.414585	1.080268
H	-3.104598	3.093109	-0.736455
H	-2.693744	2.948206	-2.446606
H	5.159565	0.294694	0.916257
H	6.239889	-0.444778	2.082622
H	3.914287	-0.152969	3.023319
H	4.415377	-1.832451	2.981527
H	5.963663	-2.653085	1.036690
H	6.424358	-1.507909	-0.208727
H	-0.921786	1.737607	0.635758
H	-2.606359	1.293480	0.581208
H	0.087225	-3.942539	-0.061513
H	-2.272610	-3.504499	0.401765
H	-5.589686	-0.397619	-0.674291
H	-4.343907	-1.188839	-1.673692
H	-4.090478	0.470548	-1.077277
H	3.729339	-2.913103	-1.815257

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	1.730011
S2	O9	1.460416
S2	O8	1.460344
S2	C25	1.795627
S2	C29	1.774868
O3	C13	1.418936
O3	C10	1.425547
O4	C14	1.412498
O4	C23	1.409618
O5	C19	1.218086
O6	H52	1.004966
O6	C20	1.296376
O7	C21	1.235428
C10	C11	1.533983
C10	C14	1.517646
C10	H30	1.096765
C11	H31	1.089428
C11	H32	1.094374
C11	C12	1.524001
C12	C13	1.517272
C12	H33	1.089907
C12	H34	1.092312
C13	H36	1.097655
C13	H35	1.091936
C14	H37	1.099188
C14	H38	1.093847
C15	C21	1.442778
C15	C20	1.391321
C15	C19	1.464406
C16	H40	1.089585
C16	C17	1.516898
C16	H39	1.092460
C16	C18	1.517518
C17	H41	1.091059
C17	C19	1.508258
C17	H42	1.096686
C18	H44	1.091570
C18	H43	1.096804
C18	C20	1.486663
C21	C24	1.496225
C22	C23	1.507258
C22	C25	1.400644
C22	C26	1.393392
C23	H46	1.092070
C23	H45	1.093411
C24	C27	1.383374
C24	C26	1.389071
C25	C28	1.385617
C27	H47	1.081861
C27	C28	1.382118
C28	H48	1.080121
C29	H51	1.086487
C29	H49	1.090641
C29	H50	1.088291

Solvation input


CPCM Dielectric	-0.05058056Eh
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	-2161.10737762	Eh
Nuclear Repulsion	3313.49069031	Eh
Electronic Energy	-5474.59806792	Eh
One Electron Energy	-9558.64964550	Eh
Two Electron Energy	4084.05157757	Eh
Potential Energy	-4315.16325353	Eh
Kinetic Energy	2154.05587591	Eh
Virial Ratio	2.00327359
Dispersion correction	-0.029501639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63960	3.03215	2.39254
y	27.85041	-26.13944	1.71097
z	-1.38713	-0.15150	-1.53863
μ [Debye]			8.43749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10737762	Eh
Final Single Point Energy	-2161.13687926
CPCM Dielectric	-0.05058056	Eh
Nuclear Repulsion	3313.49069031	Eh
Dispersion correction	-0.029501639	Eh

Report data

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