Allethrin_CONF206_octanol

Title:	Allethrin_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453327
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_CONF206_octanol
O	0.302328	1.784406	-0.319008
O	0.268964	-0.451870	-0.348219
O	4.515346	-0.031782	-1.416403
C	-2.577678	0.040147	-1.589663
C	-2.710389	-0.335237	-0.145032
C	-1.772183	0.785250	-0.536077
C	-1.906152	-0.928041	-2.532653
C	-3.689141	0.826832	-2.241442
C	-3.919539	-0.012677	0.647714
C	-0.316255	0.603747	-0.396086
C	-4.792931	-0.899942	1.133469
C	1.725058	1.832090	-0.191938
C	-5.976810	-0.456292	1.938725
C	-4.689285	-2.380243	0.930218
C	2.515593	1.342980	-1.401244
C	2.271472	1.055049	0.980617
C	3.359221	0.347537	0.637946
C	3.597122	0.472600	-0.804074
C	1.647197	1.179961	2.319438
C	4.209454	-0.539016	1.488684
C	3.749950	-1.962640	1.359980
C	4.430929	-2.926314	0.752692
H	-2.208566	-1.261370	0.118264
H	-2.120915	1.792124	-0.332276
H	-1.378884	-0.400866	-3.331168
H	-1.195772	-1.587478	-2.039202
H	-2.662177	-1.560468	-3.003575
H	-4.490876	0.157193	-2.560992
H	-4.127422	1.571902	-1.577583
H	-3.322812	1.349124	-3.127549
H	-4.102720	1.040420	0.842345
H	1.914271	2.894120	-0.018506
H	-6.912769	-0.763037	1.463871
H	-5.970975	-0.914512	2.931559
H	-6.005347	0.625624	2.069148
H	-3.848614	-2.678183	0.305441
H	-4.595975	-2.899614	1.888342
H	-5.599230	-2.764663	0.461042
H	2.954394	2.162112	-1.973043
H	1.913950	0.756310	-2.098423
H	1.408478	2.221276	2.545743
H	2.289353	0.792919	3.109495
H	0.706589	0.623724	2.363507
H	5.255490	-0.453813	1.184757
H	4.152728	-0.225107	2.533718
H	2.771109	-2.181467	1.778179
H	4.036455	-3.931843	0.674259
H	5.405054	-2.748646	0.310718

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	C10	1.335119
O1	C12	1.429189
O2	C10	1.207932
O3	C18	1.213459
C4	C6	1.521198
C4	C8	1.509649
C4	C5	1.498494
C4	C7	1.509160
C5	C6	1.512824
C5	C9	1.481396
C5	H23	1.085759
C6	C10	1.473861
C6	H24	1.084871
C7	H25	1.092498
C7	H26	1.087654
C7	H27	1.092385
C8	H30	1.091866
C8	H29	1.089921
C8	H28	1.092386
C9	H31	1.086485
C9	C11	1.336417
C11	C14	1.497780
C11	C13	1.498944
C12	H32	1.092606
C12	C15	1.525318
C12	C16	1.509055
C13	H34	1.093489
C13	H33	1.093434
C13	H35	1.090122
C14	H37	1.093826
C14	H36	1.088964
C14	H38	1.093574
C15	C18	1.511251
C15	H40	1.091886
C15	H39	1.091090
C16	C19	1.482486
C16	C17	1.342086
C17	C18	1.466854
C17	C20	1.494198
C19	H42	1.089200
C19	H41	1.092034
C19	H43	1.093657
C20	H45	1.092636
C20	H44	1.092622
C20	C21	1.501471
C21	C22	1.327102
C21	H46	1.086695
C22	H47	1.082982
C22	H48	1.084355

Solvation input


CPCM Dielectric	-0.03185218Eh
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	-965.42644340	Eh
Nuclear Repulsion	1819.06609421	Eh
Electronic Energy	-2784.49253761	Eh
One Electron Energy	-4925.04839419	Eh
Two Electron Energy	2140.55585658	Eh
Potential Energy	-1926.41367139	Eh
Kinetic Energy	960.98722799	Eh
Virial Ratio	2.00461943
Dispersion correction	-0.023188754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.84705	21.58470	-2.26235
y	-6.94868	8.45564	1.50696
z	4.25162	-3.07501	1.17661
μ [Debye]			7.52887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4264434	Eh
Final Single Point Energy	-965.44963216
CPCM Dielectric	-0.03185218	Eh
Nuclear Repulsion	1819.06609421	Eh
Dispersion correction	-0.023188754	Eh

Report data

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