Imiprothrin_RR_CONF50_octanol

Title:	Imiprothrin_RR_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460615
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF50_octanol
O	0.341409	1.739378	1.261818
O	0.153396	1.778755	-0.965719
O	3.282511	1.728248	-1.304998
O	1.747379	-0.813379	2.153689
N	2.377163	0.752360	0.574103
N	2.979257	-1.353528	0.281258
C	-2.916130	1.960487	-0.472482
C	-2.575373	0.506348	-0.491494
C	-1.786754	1.462724	0.408169
C	-4.142514	2.438753	0.270076
C	-2.637010	2.779539	-1.710458
C	-3.404195	-0.538225	0.137649
C	-0.362882	1.683086	0.120591
C	-3.340091	-1.853645	-0.097142
C	-4.234108	-2.805015	0.640368
C	-2.384021	-2.510843	-1.045499
C	1.747398	1.884845	1.184027
C	3.042078	0.763165	-0.626393
C	2.306961	-0.533833	1.118395
C	3.423035	-0.667394	-0.904392
C	2.935538	-2.790937	0.373031
C	1.932662	-3.371342	-0.519127
C	1.113811	-3.827680	-1.270338
H	-2.019044	0.198804	-1.370723
H	-2.023376	1.403506	1.464400
H	-4.067833	3.509875	0.467549
H	-5.042762	2.275607	-0.325951
H	-4.285096	1.945005	1.230758
H	-3.547642	2.845053	-2.309538
H	-2.343405	3.798829	-1.451855
H	-1.862350	2.355603	-2.344112
H	-4.119449	-0.200916	0.881749
H	-4.883813	-3.350951	-0.049164
H	-3.647425	-3.559474	1.172090
H	-4.867481	-2.298382	1.368797
H	-2.893639	-3.263394	-1.651788
H	-1.886066	-1.820743	-1.724192
H	-1.605922	-3.038984	-0.486969
H	2.033778	2.777682	0.628444
H	2.077195	1.990556	2.214694
H	2.909113	-1.017553	-1.805554
H	4.499376	-0.761646	-1.063403
H	2.731806	-3.074799	1.405874
H	3.920128	-3.194055	0.127498
H	0.392709	-4.252798	-1.932364

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	C17	1.415633
O1	C13	1.342235
O2	C13	1.206551
O3	C18	1.204034
O4	C19	1.209592
N5	C18	1.372377
N5	C19	1.398383
N5	C17	1.432178
N6	C20	1.439960
N6	C21	1.440999
N6	C19	1.350807
C7	C9	1.516181
C7	C8	1.493652
C7	C11	1.510410
C7	C10	1.511340
C8	C9	1.531655
C8	H24	1.084956
C8	C12	1.474415
C9	C13	1.469242
C9	H25	1.084030
C10	H27	1.091930
C10	H26	1.091730
C10	H28	1.089508
C11	H30	1.091802
C11	H31	1.086893
C11	H29	1.091989
C12	H32	1.085841
C12	C14	1.337747
C14	C16	1.498453
C14	C15	1.499431
C15	H33	1.093443
C15	H35	1.090159
C15	H34	1.093679
C16	H37	1.088495
C16	H36	1.092534
C16	H38	1.093767
C17	H39	1.089883
C17	H40	1.087297
C18	C20	1.506290
C20	H42	1.092098
C20	H41	1.094906
C21	H44	1.091883
C21	H43	1.090344
C21	C22	1.462387
C22	C23	1.201282
C23	H45	1.067236

Solvation input


CPCM Dielectric	-0.04307899Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54649740	Eh
Nuclear Repulsion	1999.97071334	Eh
Electronic Energy	-3071.51721074	Eh
One Electron Energy	-5432.84934287	Eh
Two Electron Energy	2361.33213214	Eh
Potential Energy	-2138.41605059	Eh
Kinetic Energy	1066.86955320	Eh
Virial Ratio	2.00438380
Dispersion correction	-0.022111041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.34629	28.41459	0.06830
y	-5.64428	4.25271	-1.39157
z	-4.54129	4.59717	0.05588
μ [Debye]			3.54419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5464974	Eh
Final Single Point Energy	-1071.56860844
CPCM Dielectric	-0.04307899	Eh
Nuclear Repulsion	1999.97071334	Eh
Dispersion correction	-0.022111041	Eh

Report data

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