tefuryltrione_CONF610_octanol

Title:	tefuryltrione_CONF610_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376463
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_CONF610_octanol
Cl	1.512876	0.847552	0.285213
S	-3.612402	-1.004641	-0.532075
O	-3.016724	4.020651	-0.235276
O	-1.292278	1.965347	0.963856
O	1.915256	-1.816367	-1.907614
O	4.757017	-2.490431	1.767224
O	2.326375	-2.193915	2.162144
O	-3.700234	-0.219668	-1.761287
O	-4.210156	-2.337254	-0.529223
C	-2.242854	4.217829	0.944329
C	-1.897701	5.706839	0.990172
C	-3.002290	6.330227	0.146081
C	-3.222420	5.256042	-0.904766
C	-1.004928	3.346350	0.936609
C	3.249626	-2.060675	0.009863
C	5.520176	-1.558919	-1.646984
C	4.240900	-2.005463	-2.330294
C	5.730402	-2.346225	-0.367072
C	3.030902	-1.932609	-1.432870
C	4.529041	-2.292767	0.506811
C	2.161868	-1.992643	0.954450
C	-0.995340	-0.113224	-0.067364
C	-1.379805	1.328369	-0.289972
C	0.757202	-1.701474	0.528645
C	-1.886850	-1.191345	-0.084684
C	0.326999	-0.412176	0.252419
C	-0.162613	-2.735080	0.528710
C	-1.483188	-2.484908	0.209417
C	-4.334930	-0.094646	0.810520
H	-2.861064	3.944087	1.809411
H	-1.861022	6.087706	2.010269
H	-0.920214	5.891029	0.533983
H	-2.723642	7.289447	-0.289662
H	-3.905796	6.479897	0.741326
H	-4.228561	5.265533	-1.329569
H	-2.510688	5.369320	-1.731841
H	-0.374820	3.600697	0.074073
H	-0.423796	3.567040	1.837344
H	6.371966	-1.701577	-2.311427
H	5.470400	-0.491930	-1.417350
H	4.338126	-3.049915	-2.650379
H	4.038032	-1.422114	-3.229439
H	6.594237	-1.987681	0.195447
H	5.923163	-3.401343	-0.596095
H	-2.370980	1.426501	-0.728570
H	-0.688680	1.773709	-1.015579
H	0.152990	-3.743712	0.760708
H	-2.188183	-3.303371	0.200591
H	-5.396261	0.017699	0.585659
H	-3.879536	0.887732	0.912881
H	-4.212572	-0.660994	1.731801
H	3.876810	-2.449594	2.250347

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	1.730403
S2	O8	1.461116
S2	O9	1.460539
S2	C25	1.792358
S2	C29	1.775584
O3	C13	1.420112
O3	C10	1.424508
O4	C14	1.410844
O4	C23	1.409073
O5	C19	1.218015
O6	H52	1.004908
O6	C20	1.296027
O7	C21	1.235353
C10	C11	1.529177
C10	H30	1.097946
C10	C14	1.513934
C11	H32	1.094310
C11	H31	1.089497
C11	C12	1.523555
C12	H34	1.092264
C12	H33	1.089780
C12	C13	1.518753
C13	H35	1.092185
C13	H36	1.097018
C14	H37	1.098042
C14	H38	1.094414
C15	C20	1.392023
C15	C21	1.442252
C15	C19	1.464827
C16	H40	1.092554
C16	H39	1.089671
C16	C18	1.517307
C16	C17	1.517518
C17	H41	1.096717
C17	C19	1.508235
C17	H42	1.090831
C18	H43	1.091418
C18	C20	1.486539
C18	H44	1.096760
C21	C24	1.496388
C22	C23	1.508495
C22	C25	1.399084
C22	C26	1.392916
C23	H45	1.088313
C23	H46	1.096580
C24	C26	1.386962
C24	C27	1.383619
C25	C28	1.386630
C27	H47	1.082020
C27	C28	1.381467
C28	H48	1.080267
C29	H50	1.087625
C29	H49	1.090691
C29	H51	1.088338

Solvation input


CPCM Dielectric	-0.05060332Eh
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	-2161.10750469	Eh
Nuclear Repulsion	3295.92340063	Eh
Electronic Energy	-5457.03090532	Eh
One Electron Energy	-9523.52442677	Eh
Two Electron Energy	4066.49352145	Eh
Potential Energy	-4315.17366104	Eh
Kinetic Energy	2154.06615635	Eh
Virial Ratio	2.00326886
Dispersion correction	-0.029356365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71725	6.03997	3.32273
y	25.61405	-24.04331	1.57074
z	-1.68802	2.88201	1.19398
μ [Debye]			9.82244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10750469	Eh
Final Single Point Energy	-2161.13686106
CPCM Dielectric	-0.05060332	Eh
Nuclear Repulsion	3295.92340063	Eh
Dispersion correction	-0.029356365	Eh

Report data

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