tefuryltrione_CONF506_octanol

Title:	tefuryltrione_CONF506_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376486
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_CONF506_octanol
Cl	1.084996	-0.138998	1.674249
S	-3.897452	-1.013136	-0.505735
O	-0.871847	5.267264	1.165401
O	-1.249294	1.722142	0.610507
O	1.880610	-0.248466	-1.569381
O	4.479644	-3.457667	0.642650
O	2.011531	-3.707242	0.625569
O	-4.457849	-2.066330	-1.347504
O	-4.516217	-0.792245	0.798690
C	-0.860603	4.045046	0.436199
C	-1.761852	4.253071	-0.786899
C	-1.867181	5.771882	-0.881563
C	-1.802542	6.165507	0.582058
C	-1.327615	2.922295	1.345147
C	3.064883	-1.832414	-0.306171
C	5.305345	-0.080864	-0.369271
C	4.210891	0.160460	-1.391939
C	5.572953	-1.569018	-0.234711
C	2.946813	-0.611050	-1.104891
C	4.319669	-2.317914	0.045859
C	1.908710	-2.592168	0.103339
C	-1.329789	-0.614281	0.555826
C	-1.769252	0.615164	1.306444
C	0.510357	-2.089290	-0.071432
C	-2.151798	-1.368074	-0.289351
C	0.006368	-1.003120	0.633190
C	-0.343630	-2.820166	-0.879702
C	-1.670924	-2.455578	-1.001197
C	-3.915503	0.500564	-1.432813
H	0.171809	3.844108	0.125645
H	-1.352025	3.793290	-1.685181
H	-2.751089	3.819274	-0.615565
H	-2.782344	6.108579	-1.368197
H	-1.020149	6.190776	-1.429623
H	-1.450646	7.185972	0.746562
H	-2.788823	6.072167	1.054877
H	-0.697021	2.864744	2.243035
H	-2.357320	3.116990	1.678633
H	6.219258	0.433304	-0.665928
H	5.010157	0.327986	0.599946
H	4.556694	-0.151600	-2.384725
H	3.956857	1.218590	-1.471062
H	6.296461	-1.784708	0.553463
H	5.997462	-1.966558	-1.164355
H	-1.385415	0.569101	2.332695
H	-2.854097	0.682660	1.398048
H	0.028469	-3.675271	-1.428325
H	-2.318710	-3.028625	-1.648405
H	-4.960040	0.769020	-1.595764
H	-3.421810	0.339808	-2.389370
H	-3.413483	1.295225	-0.885164
H	3.573074	-3.873708	0.759352

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	1.730303
S2	O9	1.460544
S2	C25	1.794467
S2	C29	1.775130
S2	O8	1.460081
O3	C10	1.423263
O3	C13	1.418916
O4	C14	1.409325
O4	C23	1.407155
O5	C19	1.218198
O6	C20	1.296452
O6	H52	1.004280
O7	C21	1.235592
C10	H30	1.096674
C10	C11	1.533458
C10	C14	1.518175
C11	H31	1.089159
C11	C12	1.525399
C11	H32	1.093675
C12	C13	1.517005
C12	H33	1.089817
C12	H34	1.092385
C13	H35	1.091898
C13	H36	1.097734
C14	H38	1.099732
C14	H37	1.098710
C15	C20	1.390728
C15	C21	1.442796
C15	C19	1.464112
C16	H40	1.092555
C16	C17	1.517207
C16	H39	1.089776
C16	C18	1.518000
C17	H41	1.096624
C17	H42	1.091070
C17	C19	1.508482
C18	C20	1.486703
C18	H44	1.096578
C18	H43	1.091423
C21	C24	1.496269
C22	C23	1.506018
C22	C25	1.399367
C22	C26	1.393735
C23	H45	1.096651
C23	H46	1.090796
C24	C26	1.389339
C24	C27	1.384476
C25	C28	1.385868
C27	H47	1.081966
C27	C28	1.381809
C28	H48	1.080226
C29	H51	1.087856
C29	H50	1.088383
C29	H49	1.090724

Solvation input


CPCM Dielectric	-0.04928587Eh
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	-2161.10779519	Eh
Nuclear Repulsion	3320.11516267	Eh
Electronic Energy	-5481.22295786	Eh
One Electron Energy	-9570.73477590	Eh
Two Electron Energy	4089.51181804	Eh
Potential Energy	-4315.17016151	Eh
Kinetic Energy	2154.06236632	Eh
Virial Ratio	2.00327076
Dispersion correction	-0.029667139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.61165	1.45895	3.07061
y	31.95426	-30.37518	1.57907
z	-9.27282	7.98494	-1.28789
μ [Debye]			9.36706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10779519	Eh
Final Single Point Energy	-2161.13746233
CPCM Dielectric	-0.04928587	Eh
Nuclear Repulsion	3320.11516267	Eh
Dispersion correction	-0.029667139	Eh

Report data

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