tefuryltrione_CONF111_octanol

Title:	tefuryltrione_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376561
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_CONF111_octanol
Cl	1.614227	0.504218	1.131296
S	-3.656158	-0.560880	-0.087533
O	-1.948439	4.267308	1.471945
O	-0.787950	2.095221	-0.292710
O	1.839465	-1.054642	-1.915859
O	4.638660	-3.256077	1.139649
O	2.205126	-3.128534	1.607636
O	-4.387691	-1.776059	-0.436876
O	-4.118660	0.194473	1.074871
C	-1.364594	4.453135	0.188874
C	-2.527241	4.467951	-0.822962
C	-3.755285	4.116164	0.016396
C	-3.327694	4.571712	1.399240
C	-0.304251	3.396050	-0.052054
C	3.153668	-2.092439	-0.269703
C	5.435938	-0.922316	-1.507475
C	4.172722	-1.030213	-2.340896
C	5.638320	-2.193974	-0.704339
C	2.950815	-1.358526	-1.520380
C	4.425954	-2.527753	0.088726
C	2.059336	-2.407376	0.615533
C	-0.965678	-0.085304	0.554913
C	-1.233635	1.373213	0.834738
C	0.675598	-1.884493	0.388707
C	-1.932414	-1.007744	0.136132
C	0.339134	-0.563763	0.650449
C	-0.317672	-2.772095	0.015232
C	-1.620011	-2.332056	-0.129593
C	-3.640157	0.489809	-1.518202
H	-0.839660	5.418708	0.164408
H	-2.631856	5.463424	-1.255857
H	-2.372409	3.774344	-1.649559
H	-3.945509	3.041414	0.013995
H	-4.662572	4.614121	-0.325564
H	-3.499264	5.649594	1.525063
H	-3.840201	4.053914	2.211709
H	0.257013	3.678733	-0.946252
H	0.406953	3.396670	0.784889
H	6.299288	-0.748781	-2.149206
H	5.365370	-0.067915	-0.830024
H	4.285530	-1.829508	-3.083438
H	3.975967	-0.113352	-2.898210
H	6.492611	-2.120948	-0.029259
H	5.840741	-3.038884	-1.373695
H	-0.694312	1.666988	1.741388
H	-2.285955	1.554802	1.039977
H	-0.075345	-3.807776	-0.182900
H	-2.380646	-3.030538	-0.447068
H	-4.664794	0.820785	-1.690752
H	-3.289557	-0.085700	-2.373133
H	-2.993089	1.349393	-1.362742
H	3.751931	-3.426602	1.580668

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	1.731375
S2	C25	1.794716
S2	O9	1.461386
S2	C29	1.775110
S2	O8	1.460767
O3	C13	1.414317
O3	C10	1.421857
O4	C23	1.411053
O4	C14	1.408558
O5	C19	1.218133
O6	C20	1.296202
O6	H52	1.004920
O7	C21	1.235149
C10	H30	1.099311
C10	C11	1.541356
C10	C14	1.516510
C11	H31	1.090554
C11	H32	1.090104
C11	C12	1.528518
C12	H34	1.089985
C12	H33	1.091457
C12	C13	1.517437
C13	H35	1.098680
C13	H36	1.091276
C14	H37	1.092940
C14	H38	1.098310
C15	C20	1.391647
C15	C21	1.442356
C15	C19	1.464230
C16	C17	1.517217
C16	H39	1.089636
C16	H40	1.092667
C16	C18	1.517597
C17	H41	1.096798
C17	H42	1.090846
C17	C19	1.508009
C18	C20	1.486671
C18	H43	1.091274
C18	H44	1.096761
C21	C24	1.496525
C22	C25	1.400304
C22	C23	1.509097
C22	C26	1.393049
C23	H45	1.095074
C23	H46	1.087417
C24	C27	1.383440
C24	C26	1.387820
C25	C28	1.386365
C27	H47	1.081949
C27	C28	1.382279
C28	H48	1.080386
C29	H50	1.088594
C29	H49	1.090504
C29	H51	1.087083

Solvation input


CPCM Dielectric	-0.04834513Eh
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	-2161.10677423	Eh
Nuclear Repulsion	3368.89617368	Eh
Electronic Energy	-5530.00294791	Eh
One Electron Energy	-9668.84329151	Eh
Two Electron Energy	4138.84034360	Eh
Potential Energy	-4315.17352474	Eh
Kinetic Energy	2154.06675051	Eh
Virial Ratio	2.00326825
Dispersion correction	-0.032230059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13848	6.47851	3.34003
y	23.70515	-22.68950	1.01564
z	-13.22936	10.98056	-2.24880
μ [Debye]			10.55518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10677423	Eh
Final Single Point Energy	-2161.13900429
CPCM Dielectric	-0.04834513	Eh
Nuclear Repulsion	3368.89617368	Eh
Dispersion correction	-0.032230059	Eh

Report data

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