tefuryltrione_CONF276_octanol

Title:	tefuryltrione_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376526
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_CONF276_octanol
Cl	1.122278	0.614291	1.015463
S	-3.895444	-1.281167	-0.282308
O	-1.014936	4.012694	1.308458
O	-1.333237	1.728952	-0.667292
O	1.667545	-1.082507	-1.904605
O	4.648489	-2.744787	1.311048
O	2.207338	-2.906426	1.732487
O	-4.412712	-2.612775	-0.587505
O	-4.505695	-0.555753	0.830261
C	-0.902729	4.093441	-0.110155
C	-1.310542	5.520009	-0.495384
C	-1.149185	6.289958	0.809388
C	-1.525487	5.230309	1.828659
C	-1.773315	3.063653	-0.806714
C	3.059658	-1.823748	-0.164414
C	5.205865	-0.425128	-1.410244
C	3.982396	-0.713874	-2.258877
C	5.545583	-1.635246	-0.558582
C	2.795569	-1.188366	-1.457322
C	4.368042	-2.085052	0.230531
C	1.992676	-2.246380	0.710738
C	-1.317674	-0.368275	0.369487
C	-1.783413	1.060574	0.489999
C	0.558102	-1.930574	0.423184
C	-2.132648	-1.448284	0.006924
C	0.032550	-0.652362	0.563009
C	-0.288839	-2.975094	0.099386
C	-1.631613	-2.734541	-0.122367
C	-4.013221	-0.309643	-1.763691
H	0.145143	3.908752	-0.377785
H	-0.700241	5.912100	-1.308356
H	-2.353645	5.548103	-0.825042
H	-1.785232	7.173066	0.869175
H	-0.114194	6.609931	0.948924
H	-1.089996	5.400115	2.815736
H	-2.615227	5.177341	1.949645
H	-2.815505	3.174466	-0.474070
H	-1.752624	3.275642	-1.879964
H	6.054269	-0.170489	-2.045399
H	5.020850	0.437094	-0.764844
H	4.212487	-1.503399	-2.983933
H	3.676694	0.159144	-2.837362
H	6.373220	-1.435043	0.124172
H	5.859587	-2.473402	-1.192717
H	-1.373157	1.488841	1.408633
H	-2.868865	1.131873	0.584733
H	0.099019	-3.980484	0.000745
H	-2.276162	-3.556863	-0.397258
H	-5.074472	-0.206452	-1.996670
H	-3.507292	-0.831922	-2.574375
H	-3.575422	0.676454	-1.625712
H	3.781921	-3.006228	1.746677

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	1.731078
S2	O9	1.461657
S2	C25	1.794166
S2	C29	1.775451
S2	O8	1.460784
O3	C10	1.425333
O3	C13	1.419105
O4	C14	1.412280
O4	C23	1.410216
O5	C19	1.218075
O6	C20	1.296695
O6	H52	1.004522
O7	C21	1.235197
C10	H30	1.097165
C10	C11	1.532909
C10	C14	1.517754
C11	C12	1.523577
C11	H32	1.094316
C11	H31	1.089553
C12	C13	1.517687
C12	H33	1.089959
C12	H34	1.092273
C13	H35	1.092157
C13	H36	1.097714
C14	H38	1.094181
C14	H37	1.099587
C15	C20	1.391449
C15	C21	1.443246
C15	C19	1.464604
C16	C17	1.516716
C16	H39	1.089978
C16	H40	1.092794
C16	C18	1.518263
C17	H42	1.090990
C17	C19	1.508705
C17	H41	1.096357
C18	H43	1.091429
C18	C20	1.487154
C18	H44	1.096919
C21	C24	1.496804
C22	C23	1.507662
C22	C25	1.400733
C22	C26	1.393291
C23	H45	1.093440
C23	H46	1.091908
C24	C27	1.383176
C24	C26	1.389094
C25	C28	1.386438
C27	H47	1.082115
C27	C28	1.382057
C28	H48	1.080380
C29	H51	1.087701
C29	H49	1.091413
C29	H50	1.089012

Solvation input


CPCM Dielectric	-0.05107019Eh
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	-2161.10734236	Eh
Nuclear Repulsion	3325.15003491	Eh
Electronic Energy	-5486.25737727	Eh
One Electron Energy	-9581.97142666	Eh
Two Electron Energy	4095.71404939	Eh
Potential Energy	-4315.13827356	Eh
Kinetic Energy	2154.03093120	Eh
Virial Ratio	2.00328519
Dispersion correction	-0.029636787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09407	1.01964	3.11371
y	29.84086	-27.68870	2.15215
z	-11.71729	9.61472	-2.10257
μ [Debye]			11.00565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10734236	Eh
Final Single Point Energy	-2161.13697915
CPCM Dielectric	-0.05107019	Eh
Nuclear Repulsion	3325.15003491	Eh
Dispersion correction	-0.029636787	Eh

Report data

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