Allethrin_RS_CONF43_octanol

Title:	Allethrin_RS_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453756
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_CONF43_octanol
O	-0.275635	0.509811	0.546156
O	0.728236	-1.333506	-0.230304
O	-4.716163	1.081015	1.721545
C	3.085313	0.610926	-0.854426
C	3.388050	0.133593	0.530960
C	1.993332	0.666863	0.198626
C	3.015999	-0.359709	-2.006494
C	3.645688	1.955548	-1.253943
C	3.651244	-1.276391	0.879468
C	0.792544	-0.184513	0.136803
C	4.646707	-1.692262	1.670885
C	-1.568932	-0.099545	0.532932
C	5.656748	-0.787047	2.316295
C	4.807485	-3.145242	2.003512
C	-2.390985	0.383557	1.718112
C	-2.347932	0.337330	-0.684368
C	-3.553236	0.827048	-0.352020
C	-3.707289	0.805126	1.107741
C	-1.792197	0.153506	-2.046265
C	-4.643918	1.283858	-1.271282
C	-5.406158	0.122510	-1.838297
C	-5.514509	-0.144260	-3.133908
H	3.939060	0.848319	1.132199
H	1.790844	1.656272	0.591640
H	2.323306	-0.002080	-2.771472
H	4.001402	-0.436165	-2.470481
H	2.711778	-1.364577	-1.728642
H	4.659066	1.848030	-1.646454
H	3.035563	2.419250	-2.031983
H	3.689093	2.646113	-0.410574
H	2.986320	-2.028440	0.472751
H	-1.469800	-1.187406	0.537181
H	5.824237	0.139749	1.769241
H	6.621792	-1.289741	2.403482
H	5.353955	-0.519298	3.332705
H	5.771201	-3.526054	1.654436
H	4.022376	-3.761675	1.565357
H	4.791372	-3.300414	3.086215
H	-1.929849	1.256359	2.187702
H	-2.528916	-0.371436	2.491758
H	-1.572993	-0.900741	-2.229771
H	-2.474878	0.497027	-2.820394
H	-0.851312	0.696000	-2.164996
H	-4.229638	1.887876	-2.081073
H	-5.327774	1.930314	-0.713815
H	-5.886928	-0.530614	-1.115475
H	-6.077524	-0.998240	-3.489161
H	-5.054053	0.482892	-3.889359

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	1.338156
O1	C12	1.429723
O2	C10	1.207927
O3	C18	1.212723
C4	C6	1.518048
C4	C5	1.496259
C4	C8	1.510511
C4	C7	1.508044
C5	C6	1.529726
C5	H23	1.084405
C5	C9	1.476070
C6	H24	1.083693
C6	C10	1.473280
C7	H26	1.091856
C7	H25	1.092206
C7	H27	1.086053
C8	H29	1.092071
C8	H28	1.092044
C8	H30	1.090887
C9	C11	1.337997
C9	H31	1.083107
C11	C14	1.499214
C11	C13	1.502049
C12	C15	1.521121
C12	C16	1.509808
C12	H32	1.092377
C13	H35	1.093829
C13	H34	1.091610
C13	H33	1.089161
C14	H38	1.093885
C14	H36	1.093444
C14	H37	1.090122
C15	H39	1.093135
C15	C18	1.510937
C15	H40	1.089756
C16	C19	1.482362
C16	C17	1.342772
C17	C18	1.468031
C17	C20	1.497767
C19	H41	1.092319
C19	H43	1.092548
C19	H42	1.087812
C20	H45	1.093770
C20	H44	1.091892
C20	C21	1.500415
C21	H46	1.086362
C21	C22	1.327220
C22	H47	1.082808
C22	H48	1.084456

Solvation input


CPCM Dielectric	-0.02775929Eh
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	-965.42594384	Eh
Nuclear Repulsion	1781.33540024	Eh
Electronic Energy	-2746.76134408	Eh
One Electron Energy	-4848.90284148	Eh
Two Electron Energy	2102.14149741	Eh
Potential Energy	-1926.40593106	Eh
Kinetic Energy	960.97998722	Eh
Virial Ratio	2.00462648
Dispersion correction	-0.022319965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.46384	-20.47900	1.98483
y	-3.28046	3.78011	0.49965
z	-7.47144	6.60687	-0.86457
μ [Debye]			5.64754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42594384	Eh
Final Single Point Energy	-965.44826381
CPCM Dielectric	-0.02775929	Eh
Nuclear Repulsion	1781.33540024	Eh
Dispersion correction	-0.022319965	Eh

Report data

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