Allethrin_CONF177_octanol

Title:	Allethrin_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453313
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF177_octanol
O	0.505786	-0.286119	0.379952
O	-0.869710	0.637848	1.874651
O	3.956382	2.727314	0.049446
C	-2.828978	-1.504009	0.600973
C	-3.192734	-0.112059	0.178027
C	-1.762127	-0.589713	0.021324
C	-2.838148	-1.827317	2.074842
C	-3.221147	-2.680727	-0.259748
C	-4.004669	0.173582	-1.019705
C	-0.704135	-0.008884	0.867661
C	-4.959681	1.103886	-1.131507
C	1.640053	0.211309	1.096303
C	-5.720605	1.267118	-2.413470
C	-5.382003	2.039184	-0.039094
C	1.915058	1.690694	0.854303
C	2.847738	-0.508214	0.559680
C	3.799941	0.344835	0.152751
C	3.324458	1.725454	0.308408
C	2.890735	-1.990103	0.540022
C	5.138346	0.007497	-0.424490
C	5.019980	-0.382505	-1.868260
C	5.378725	-1.561370	-2.361212
H	-3.330382	0.569786	1.009896
H	-1.441024	-0.848174	-0.981968
H	-2.642569	-0.962840	2.706081
H	-3.817403	-2.219710	2.356983
H	-2.098012	-2.594027	2.314101
H	-2.595441	-3.544898	-0.028077
H	-4.258600	-2.965700	-0.072121
H	-3.118956	-2.482905	-1.325923
H	-3.799511	-0.439407	-1.892627
H	1.523206	-0.012166	2.160862
H	-5.415057	0.545007	-3.170836
H	-6.795335	1.148351	-2.250209
H	-5.582428	2.269169	-2.828759
H	-4.737443	2.018431	0.837262
H	-5.407954	3.068936	-0.403723
H	-6.397322	1.808185	0.294734
H	1.838391	2.294202	1.759288
H	1.230176	2.120290	0.119177
H	2.307138	-2.378823	-0.298491
H	2.454754	-2.407763	1.449403
H	3.905820	-2.369784	0.435624
H	5.795267	0.877084	-0.332346
H	5.603766	-0.802358	0.141806
H	4.600653	0.368716	-2.531646
H	5.268632	-1.789335	-3.414047
H	5.803495	-2.339044	-1.736245

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.430788
O1	C10	1.333652
O2	C10	1.208183
O3	C18	1.212482
C4	C5	1.499575
C4	C6	1.519902
C4	C7	1.508941
C4	C8	1.509736
C5	C9	1.474921
C5	H23	1.084373
C5	C6	1.516359
C6	H24	1.084668
C6	C10	1.474108
C7	H26	1.092024
C7	H25	1.088133
C7	H27	1.092195
C8	H30	1.089177
C8	H29	1.092118
C8	H28	1.091774
C9	C11	1.337914
C9	H31	1.086204
C11	C13	1.499693
C11	C14	1.498834
C12	H32	1.094020
C12	C15	1.524064
C12	C16	1.504719
C13	H35	1.093464
C13	H34	1.093528
C13	H33	1.090141
C14	H36	1.088066
C14	H37	1.092711
C14	H38	1.093469
C15	H39	1.090458
C15	C18	1.511826
C15	H40	1.092715
C16	C19	1.482643
C16	C17	1.341631
C17	C18	1.468476
C17	C20	1.496106
C19	H43	1.088786
C19	H42	1.091555
C19	H41	1.093066
C20	H44	1.093717
C20	H45	1.092324
C20	C21	1.500195
C21	C22	1.327186
C21	H46	1.086393
C22	H47	1.082844
C22	H48	1.084339

Solvation input


CPCM Dielectric	-0.02938133Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43076343	Eh
Nuclear Repulsion	1770.65121506	Eh
Electronic Energy	-2736.08197849	Eh
One Electron Energy	-4827.48133470	Eh
Two Electron Energy	2091.39935622	Eh
Potential Energy	-1926.42320464	Eh
Kinetic Energy	960.99244121	Eh
Virial Ratio	2.00461848
Dispersion correction	-0.021662203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.09248	19.07981	-1.01267
y	-10.89322	8.58540	-2.30783
z	-5.61581	5.39975	-0.21606
μ [Debye]			6.42941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43076343	Eh
Final Single Point Energy	-965.45242563
CPCM Dielectric	-0.02938133	Eh
Nuclear Repulsion	1770.65121506	Eh
Dispersion correction	-0.021662203	Eh

Report data

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