tefuryltrione_CONF240_octanol

Title:	tefuryltrione_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376536
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_CONF240_octanol
Cl	1.604462	-0.380825	-1.881165
S	-3.412043	-0.224968	0.506467
O	-2.519755	4.023847	0.839062
O	-1.275396	1.976827	-0.659869
O	2.241715	-0.436027	1.473694
O	4.489158	-3.962386	-0.649699
O	2.000363	-3.906714	-0.708392
O	-3.906037	0.546234	-0.629093
O	-4.247153	-1.331262	0.970605
C	-1.772806	4.294031	-0.336489
C	-2.417982	5.534436	-0.987733
C	-3.612282	5.851978	-0.080093
C	-3.825553	4.538761	0.655516
C	-1.794557	3.120965	-1.295388
C	3.254279	-2.184642	0.275536
C	5.716350	-1.217837	1.402803
C	4.589230	-0.226288	1.165306
C	5.780925	-2.228842	0.272339
C	3.261169	-0.917185	1.014227
C	4.450242	-2.819699	-0.035383
C	2.025914	-2.791755	-0.178338
C	-0.857446	-0.344950	-0.719949
C	-1.170725	0.882061	-1.535804
C	0.708718	-2.093945	-0.042589
C	-1.779258	-0.907778	0.176505
C	0.382479	-0.974955	-0.802247
C	-0.242771	-2.641152	0.795893
C	-1.484521	-2.045168	0.911998
C	-3.128822	0.851477	1.886317
H	-0.741312	4.483467	-0.025851
H	-1.718035	6.366305	-1.052358
H	-2.746388	5.313664	-2.005850
H	-4.495110	6.169346	-0.634470
H	-3.361764	6.643599	0.628171
H	-4.292224	4.653210	1.635083
H	-4.447268	3.850059	0.068410
H	-2.815896	2.935075	-1.653741
H	-1.193517	3.385092	-2.175532
H	6.668437	-0.693435	1.479609
H	5.561470	-1.734253	2.352773
H	4.772712	0.327394	0.236447
H	4.520827	0.506468	1.969253
H	6.489840	-3.030624	0.485659
H	6.128366	-1.742913	-0.647849
H	-2.093382	0.721938	-2.099005
H	-0.390155	1.060630	-2.278712
H	-0.014345	-3.525161	1.376795
H	-2.212676	-2.479328	1.583089
H	-2.430413	1.634453	1.611025
H	-2.738007	0.268291	2.718177
H	-4.090705	1.287232	2.161753
H	3.545205	-4.251376	-0.824454

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	1.735021
S2	O8	1.458862
S2	C25	1.800303
S2	C29	1.772832
S2	O9	1.461752
O3	C13	1.415604
O3	C10	1.418750
O4	C23	1.405963
O4	C14	1.408000
O5	C19	1.217337
O6	C20	1.297934
O6	H52	1.002548
O7	C21	1.234805
C10	C14	1.515270
C10	C11	1.542393
C10	H30	1.093783
C11	C12	1.533296
C11	H32	1.092315
C11	H31	1.089086
C12	C13	1.520245
C12	H34	1.091357
C12	H33	1.089698
C13	H35	1.091069
C13	H36	1.097968
C14	H38	1.098028
C14	H37	1.098228
C15	C20	1.389351
C15	C21	1.443422
C15	C19	1.467024
C16	H40	1.092299
C16	C17	1.519860
C16	H39	1.089663
C16	C18	1.517976
C17	C19	1.504629
C17	H42	1.089927
C17	H41	1.096817
C18	C20	1.488127
C18	H43	1.091293
C18	H44	1.097082
C21	C24	1.496787
C22	C23	1.506426
C22	C26	1.393231
C22	C25	1.403618
C23	H46	1.092286
C23	H45	1.092763
C24	C27	1.381238
C24	C26	1.391277
C25	C28	1.386173
C27	H47	1.082173
C27	C28	1.382252
C28	H48	1.081234
C29	H50	1.088500
C29	H51	1.091314
C29	H49	1.084718

Solvation input


CPCM Dielectric	-0.04704111Eh
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	-2161.10724265	Eh
Nuclear Repulsion	3329.41473182	Eh
Electronic Energy	-5490.52197447	Eh
One Electron Energy	-9590.53446300	Eh
Two Electron Energy	4100.01248853	Eh
Potential Energy	-4315.17635513	Eh
Kinetic Energy	2154.06911248	Eh
Virial Ratio	2.00326737
Dispersion correction	-0.030689216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.65407	7.15413	3.50006
y	30.33736	-29.02346	1.31389
z	7.34431	-7.20342	0.14089
μ [Debye]			9.50938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10724265	Eh
Final Single Point Energy	-2161.13793187
CPCM Dielectric	-0.04704111	Eh
Nuclear Repulsion	3329.41473182	Eh
Dispersion correction	-0.030689216	Eh

Report data

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