tefuryltrione_CONF650_octanol

Title:	tefuryltrione_CONF650_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376454
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_CONF650_octanol
Cl	1.630082	0.802493	0.318329
S	-3.534146	-0.892881	-0.592860
O	-3.174544	3.881705	-0.028274
O	-1.142202	2.031302	0.901069
O	1.931762	-1.818337	-1.871795
O	4.776170	-2.608681	1.776855
O	2.344611	-2.300125	2.195883
O	-3.561913	-0.150527	-1.851706
O	-4.178075	-2.203632	-0.560373
C	-2.246867	4.199231	1.005899
C	-2.030120	5.715217	0.948463
C	-3.244105	6.203763	0.165563
C	-3.471112	5.044119	-0.786243
C	-0.954727	3.429311	0.831004
C	3.262319	-2.112983	0.043377
C	5.397005	-2.610823	-1.815294
C	4.277601	-1.670749	-2.230986
C	5.743942	-2.405688	-0.352120
C	3.047122	-1.871737	-1.387770
C	4.540347	-2.380267	0.521743
C	2.179941	-2.060208	0.995478
C	-0.900095	-0.080482	-0.074418
C	-1.227423	1.366653	-0.337805
C	0.784920	-1.719025	0.576000
C	-1.829037	-1.126533	-0.093094
C	0.403818	-0.418593	0.278938
C	-0.171437	-2.718620	0.578088
C	-1.476978	-2.427250	0.232720
C	-4.259358	0.088930	0.695960
H	-2.701269	3.910597	1.961738
H	-1.948407	6.155415	1.941686
H	-1.109559	5.953842	0.407138
H	-3.071719	7.146576	-0.353166
H	-4.105614	6.333113	0.824581
H	-4.497194	4.970617	-1.152067
H	-2.810239	5.122314	-1.658903
H	-0.469527	3.716897	-0.111000
H	-0.272714	3.708181	1.640947
H	5.092613	-3.646578	-1.982623
H	6.280867	-2.438237	-2.428564
H	4.014532	-1.795723	-3.281597
H	4.598769	-0.630575	-2.097939
H	6.252310	-1.443348	-0.215301
H	6.431694	-3.171089	0.012277
H	-2.203580	1.489216	-0.803597
H	-0.503164	1.767412	-1.057684
H	0.104519	-3.734737	0.827189
H	-2.209804	-3.220773	0.224663
H	-5.313433	0.216061	0.445760
H	-3.786285	1.065600	0.766124
H	-4.168252	-0.439926	1.642815
H	3.905255	-2.546301	2.271899

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	1.730990
S2	O8	1.461695
S2	O9	1.460742
S2	C25	1.792137
S2	C29	1.775089
O3	C13	1.419040
O3	C10	1.425104
O4	C14	1.412262
O4	C23	1.408485
O5	C19	1.217029
O6	C20	1.297340
O6	H52	1.003719
O7	C21	1.235171
C10	C14	1.514262
C10	C11	1.532479
C10	H30	1.097005
C11	H32	1.094261
C11	H31	1.089469
C11	C12	1.524916
C12	C13	1.517314
C12	H33	1.089813
C12	H34	1.092352
C13	H35	1.091821
C13	H36	1.097453
C14	H37	1.097951
C14	H38	1.094951
C15	C21	1.442506
C15	C20	1.390550
C15	C19	1.467205
C16	C18	1.517671
C16	H39	1.092448
C16	H40	1.089540
C16	C17	1.519738
C17	H41	1.090233
C17	H42	1.096728
C17	C19	1.505154
C18	C20	1.487590
C18	H44	1.091617
C18	H43	1.096930
C21	C24	1.496145
C22	C26	1.392612
C22	C23	1.506890
C22	C25	1.399109
C23	H45	1.088516
C23	H46	1.096989
C24	C26	1.387302
C24	C27	1.383406
C25	C28	1.386350
C27	H47	1.081987
C27	C28	1.381526
C28	H48	1.080175
C29	H50	1.087477
C29	H49	1.090796
C29	H51	1.088358

Solvation input


CPCM Dielectric	-0.04969548Eh
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	-2161.10686364	Eh
Nuclear Repulsion	3302.38035421	Eh
Electronic Energy	-5463.48721786	Eh
One Electron Energy	-9536.37937193	Eh
Two Electron Energy	4072.89215407	Eh
Potential Energy	-4315.17210694	Eh
Kinetic Energy	2154.06524329	Eh
Virial Ratio	2.00326899
Dispersion correction	-0.029638694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91175	7.14783	3.23608
y	25.29854	-23.44636	1.85218
z	-2.28771	3.33945	1.05174
μ [Debye]			9.84728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10686364	Eh
Final Single Point Energy	-2161.13650234
CPCM Dielectric	-0.04969548	Eh
Nuclear Repulsion	3302.38035421	Eh
Dispersion correction	-0.029638694	Eh

Report data

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