Allethrin_RS_CONF84_octanol

Title:	Allethrin_RS_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453769
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_RS_CONF84_octanol
O	0.051935	1.635877	1.259512
O	0.236635	0.533661	-0.674535
O	-3.925963	1.375061	-1.241545
C	3.236118	1.318807	-0.591625
C	3.128276	0.047220	0.177358
C	2.199696	1.226685	0.511400
C	2.835275	1.394902	-2.044180
C	4.411836	2.212411	-0.268672
C	2.621131	-1.214102	-0.411288
C	0.757995	1.087904	0.262912
C	2.366641	-2.329457	0.279853
C	-1.370987	1.503056	1.258019
C	2.509549	-2.437576	1.767569
C	1.911749	-3.580864	-0.407229
C	-2.116623	2.222406	0.137074
C	-1.847055	0.072330	1.194977
C	-2.856349	-0.075676	0.323918
C	-3.087497	1.187673	-0.384648
C	-1.232468	-0.963640	2.059329
C	-3.606821	-1.317990	-0.031951
C	-2.968064	-1.977104	-1.220133
C	-3.524530	-2.074401	-2.420703
H	3.886676	-0.086398	0.942781
H	2.442995	1.758823	1.423685
H	2.535606	2.412588	-2.301111
H	3.692026	1.140750	-2.671192
H	2.019473	0.734601	-2.321395
H	4.185926	3.255818	-0.497886
H	4.692603	2.156568	0.783935
H	5.284009	1.924546	-0.859415
H	2.483914	-1.241529	-1.487339
H	-1.651593	1.918428	2.228473
H	3.377363	-3.046542	2.031535
H	1.644038	-2.937686	2.205731
H	2.619728	-1.475390	2.262381
H	0.917207	-3.876778	-0.061735
H	2.576505	-4.419473	-0.183421
H	1.869747	-3.465396	-1.490195
H	-1.464501	2.562780	-0.668260
H	-2.657801	3.098982	0.496416
H	-1.847715	-1.859446	2.127738
H	-0.260137	-1.269179	1.662662
H	-1.056831	-0.586107	3.067918
H	-4.648499	-1.074603	-0.252455
H	-3.611618	-2.008592	0.814566
H	-1.966678	-2.367851	-1.060575
H	-3.003622	-2.541457	-3.247035
H	-4.514379	-1.682777	-2.626765

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	1.338659
O1	C12	1.429108
O2	C10	1.207397
O3	C18	1.213430
C4	C5	1.489932
C4	C6	1.516351
C4	C8	1.511668
C4	C7	1.508768
C5	C6	1.537850
C5	C9	1.481429
C5	H23	1.085770
C6	H24	1.083803
C6	C10	1.469527
C7	H26	1.091677
C7	H25	1.091558
C7	H27	1.085531
C8	H28	1.091912
C8	H29	1.090839
C8	H30	1.092030
C9	C11	1.336584
C9	H31	1.085111
C11	C13	1.498470
C11	C14	1.498342
C12	H32	1.092270
C12	C16	1.509169
C12	C15	1.526419
C13	H35	1.087557
C13	H34	1.091423
C13	H33	1.092529
C14	H36	1.093638
C14	H38	1.089914
C14	H37	1.093277
C15	H39	1.090725
C15	C18	1.511775
C15	H40	1.091048
C16	C17	1.341389
C16	C19	1.482584
C17	C18	1.466815
C17	C20	1.494388
C19	H43	1.091161
C19	H42	1.093676
C19	H41	1.088888
C20	H45	1.092495
C20	H44	1.092224
C20	C21	1.501405
C21	H46	1.086700
C21	C22	1.326834
C22	H47	1.082733
C22	H48	1.084266

Solvation input


CPCM Dielectric	-0.03266891Eh
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	-965.42291352	Eh
Nuclear Repulsion	1894.28862095	Eh
Electronic Energy	-2859.71153446	Eh
One Electron Energy	-5075.69840547	Eh
Two Electron Energy	2215.98687100	Eh
Potential Energy	-1926.42984240	Eh
Kinetic Energy	961.00692889	Eh
Virial Ratio	2.00459516
Dispersion correction	-0.025640694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.41070	-14.41651	1.99419
y	-12.05779	11.71064	-0.34715
z	0.92612	1.51714	2.44326
μ [Debye]			8.06469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42291352	Eh
Final Single Point Energy	-965.44855421
CPCM Dielectric	-0.03266891	Eh
Nuclear Repulsion	1894.28862095	Eh
Dispersion correction	-0.025640694	Eh

Report data

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