Allethrin_RS_CONF112_octanol

Title:	Allethrin_RS_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453695
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_CONF112_octanol
O	-0.039473	0.249832	0.218220
O	1.304946	-0.803861	-1.229670
O	-4.328406	-0.763238	1.534140
C	3.416040	1.368592	-0.573650
C	3.522642	0.421017	0.570078
C	2.150846	0.964983	0.157715
C	3.695975	0.907814	-1.982984
C	3.857096	2.793579	-0.329587
C	3.897196	-1.004369	0.388908
C	1.139145	0.043010	-0.386167
C	3.433222	-2.021037	1.119299
C	-1.149174	-0.600354	-0.086195
C	2.409358	-1.862543	2.200751
C	3.905030	-3.424042	0.889105
C	-1.931606	-0.915699	1.180623
C	-2.127844	0.114853	-0.985590
C	-3.367382	0.113803	-0.470121
C	-3.356597	-0.546452	0.842310
C	-1.675748	0.687086	-2.276627
C	-4.623236	0.709919	-1.020061
C	-4.871298	2.049308	-0.387133
C	-5.829060	2.305232	0.494634
H	3.864063	0.861357	1.503958
H	1.739805	1.713056	0.825784
H	3.115877	1.491201	-2.700866
H	4.751751	1.067995	-2.211833
H	3.479741	-0.141587	-2.159252
H	3.359238	3.483055	-1.014525
H	3.640408	3.122018	0.687952
H	4.933472	2.891789	-0.485494
H	4.633481	-1.217537	-0.381167
H	-0.795403	-1.511012	-0.574261
H	2.126793	-0.827084	2.382576
H	2.777136	-2.276464	3.143463
H	1.500952	-2.420771	1.956494
H	4.619992	-3.488481	0.068833
H	3.066640	-4.086739	0.658925
H	4.382839	-3.830204	1.784785
H	-1.592995	-0.306678	2.022341
H	-1.857380	-1.960622	1.483662
H	-2.504921	1.047641	-2.882599
H	-0.997854	1.528235	-2.110891
H	-1.121803	-0.053356	-2.856787
H	-5.464481	0.040804	-0.824878
H	-4.546790	0.820439	-2.103888
H	-4.179412	2.837587	-0.670130
H	-5.941816	3.289025	0.932738
H	-6.533231	1.545855	0.814883

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	1.430706
O1	C10	1.340597
O2	C10	1.206722
O3	C18	1.212451
C4	C5	1.489086
C4	C7	1.508941
C4	C6	1.516084
C4	C8	1.511517
C5	C6	1.532242
C5	H23	1.087474
C5	C9	1.484870
C6	H24	1.083921
C6	C10	1.472882
C7	H26	1.092105
C7	H25	1.091883
C7	H27	1.085850
C8	H30	1.092034
C8	H29	1.090968
C8	H28	1.091961
C9	H31	1.086541
C9	C11	1.335049
C11	C14	1.498004
C11	C13	1.497650
C12	C16	1.509380
C12	C15	1.521995
C12	H32	1.092090
C13	H35	1.093838
C13	H34	1.093296
C13	H33	1.088613
C14	H38	1.093395
C14	H36	1.090032
C14	H37	1.093182
C15	H39	1.092727
C15	H40	1.090507
C15	C18	1.510430
C16	C19	1.482774
C16	C17	1.342447
C17	C18	1.469193
C17	C20	1.494977
C19	H41	1.088453
C19	H42	1.092950
C19	H43	1.091648
C20	H45	1.092126
C20	C21	1.502030
C20	H44	1.092476
C21	H46	1.086360
C21	C22	1.326770
C22	H47	1.082819
C22	H48	1.084006

Solvation input


CPCM Dielectric	-0.02989182Eh
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	-965.42541795	Eh
Nuclear Repulsion	1827.41849794	Eh
Electronic Energy	-2792.84391589	Eh
One Electron Energy	-4941.36346062	Eh
Two Electron Energy	2148.51954473	Eh
Potential Energy	-1926.41613462	Eh
Kinetic Energy	960.99071666	Eh
Virial Ratio	2.00461472
Dispersion correction	-0.023983736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.59168	-14.04746	1.54422
y	2.74169	-1.90273	0.83896
z	-2.35447	1.74934	-0.60512
μ [Debye]			4.72436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42541795	Eh
Final Single Point Energy	-965.44940169
CPCM Dielectric	-0.02989182	Eh
Nuclear Repulsion	1827.41849794	Eh
Dispersion correction	-0.023983736	Eh

Report data

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