Imiprothrin_RR_CONF316_water

Title:	Imiprothrin_RR_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460680
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_CONF316_water
O	0.081956	1.020214	0.568222
O	-0.189693	2.867267	1.783148
O	1.720641	0.947318	-2.292530
O	2.626778	-1.217026	1.613204
N	2.076592	0.162359	-0.163084
N	2.860277	-1.862423	-0.586638
C	-2.804290	1.961349	-0.341493
C	-2.751190	0.587417	0.265792
C	-2.121152	1.746929	0.998871
C	-4.099182	2.734571	-0.315513
C	-1.979117	2.236683	-1.574157
C	-3.949635	-0.050918	0.853426
C	-0.669380	1.943574	1.163565
C	-4.502517	-1.204109	0.464492
C	-5.724453	-1.738241	1.149514
C	-3.997868	-2.052318	-0.662337
C	1.491688	1.229692	0.574997
C	2.122520	0.100236	-1.532415
C	2.544383	-1.020668	0.421074
C	2.773483	-1.210142	-1.871746
C	3.686917	-3.029066	-0.383168
C	5.113794	-2.715879	-0.414186
C	6.283516	-2.446080	-0.457313
H	-2.056851	-0.085512	-0.225117
H	-2.675390	2.137191	1.846502
H	-4.737109	2.434428	-1.149202
H	-4.662373	2.584557	0.604671
H	-3.907826	3.804510	-0.415215
H	-1.662278	3.281115	-1.605434
H	-1.089672	1.613671	-1.649046
H	-2.578722	2.050206	-2.466950
H	-4.419654	0.482152	1.675132
H	-6.056416	-1.094115	1.963606
H	-6.552822	-1.844493	0.444260
H	-5.540868	-2.734354	1.560396
H	-4.757794	-2.134860	-1.443742
H	-3.090727	-1.671494	-1.127320
H	-3.797951	-3.070814	-0.320649
H	1.743441	2.178440	0.102156
H	1.886009	1.220090	1.589723
H	2.171809	-1.775777	-2.584264
H	3.757706	-1.029540	-2.315548
H	3.452062	-3.758115	-1.159382
H	3.421796	-3.494111	0.566138
H	7.322477	-2.204328	-0.489046

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	1.425227
O1	C13	1.330989
O2	C13	1.211277
O3	C18	1.206992
O4	C19	1.210999
N5	C19	1.399865
N5	C18	1.371509
N5	C17	1.423403
N6	C19	1.350490
N6	C20	1.443782
N6	C21	1.444226
C7	C10	1.508407
C7	C11	1.508701
C7	C8	1.503098
C7	C9	1.519615
C8	C9	1.509576
C8	H24	1.084404
C8	C12	1.479546
C9	H25	1.085340
C9	C13	1.474258
C10	H27	1.089232
C10	H28	1.091479
C10	H26	1.091821
C11	H29	1.091881
C11	H31	1.091503
C11	H30	1.088515
C12	H32	1.086408
C12	C14	1.336712
C14	C15	1.499226
C14	C16	1.497956
C15	H34	1.093100
C15	H35	1.093055
C15	H33	1.089882
C16	H38	1.092727
C16	H36	1.093112
C16	H37	1.088182
C17	H40	1.088692
C17	H39	1.089532
C18	C20	1.501995
C20	H41	1.090705
C20	H42	1.094656
C21	C22	1.461173
C21	H44	1.089834
C21	H43	1.090494
C22	C23	1.201208
C23	H45	1.067188

Solvation input


CPCM Dielectric	-0.05110951Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53980711	Eh
Nuclear Repulsion	1932.37798364	Eh
Electronic Energy	-3003.91779075	Eh
One Electron Energy	-5296.66809968	Eh
Two Electron Energy	2292.75030894	Eh
Potential Energy	-2138.40331312	Eh
Kinetic Energy	1066.86350601	Eh
Virial Ratio	2.00438322
Dispersion correction	-0.020985013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.63639	31.68654	0.05015
y	-2.59990	0.45142	-2.14849
z	-5.49674	3.54365	-1.95309
μ [Debye]			7.38132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53980711	Eh
Final Single Point Energy	-1071.56079213
CPCM Dielectric	-0.05110951	Eh
Nuclear Repulsion	1932.37798364	Eh
Dispersion correction	-0.020985013	Eh

Report data

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