Imiprothrin_RR_CONF96_gas

Title:	Imiprothrin_RR_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418661
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF96_gas
O	0.430314	1.684110	0.325509
O	-0.626987	2.346620	-1.541966
O	3.785584	1.288113	1.726491
O	1.430861	-0.526338	-1.726034
N	2.484327	0.716549	-0.085849
N	3.115212	-1.382357	-0.404352
C	-3.202249	2.035935	0.199265
C	-3.003888	0.785880	-0.589356
C	-1.857390	1.328822	0.240520
C	-3.998559	1.962832	1.480996
C	-3.367237	3.348924	-0.525582
C	-3.675676	-0.485357	-0.214980
C	-0.662830	1.848935	-0.451082
C	-3.099769	-1.681945	-0.087182
C	-3.905622	-2.888500	0.293139
C	-1.640382	-1.940558	-0.306995
C	1.702846	1.906006	-0.242201
C	3.405570	0.496403	0.911533
C	2.244857	-0.431425	-0.847432
C	3.841861	-0.948115	0.757580
C	2.989043	-2.765787	-0.780022
C	2.281023	-3.556781	0.225335
C	1.714672	-4.191023	1.071427
H	-2.879811	0.947803	-1.657930
H	-1.645200	0.800721	1.162834
H	-3.861562	1.015788	2.002855
H	-3.706659	2.765033	2.160723
H	-5.065483	2.075853	1.277061
H	-2.837937	3.379710	-1.473896
H	-4.426193	3.521153	-0.727736
H	-3.011492	4.180329	0.086111
H	-4.748842	-0.416482	-0.055351
H	-4.954532	-2.648133	0.462070
H	-3.856208	-3.652894	-0.486080
H	-3.514820	-3.348627	1.204402
H	-1.105369	-1.092525	-0.724202
H	-1.147627	-2.225914	0.627047
H	-1.501269	-2.780044	-0.991984
H	1.624805	2.164328	-1.296825
H	2.201557	2.707228	0.300833
H	4.925361	-1.012657	0.629247
H	3.571168	-1.513247	1.655976
H	3.981832	-3.190056	-0.950047
H	2.457893	-2.809251	-1.731533
H	1.201889	-4.759857	1.809590

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	C13	1.351009
O1	C17	1.410982
O2	C13	1.199585
O3	C18	1.198070
O4	C19	1.201474
N5	C18	1.375472
N5	C17	1.431770
N5	C19	1.398284
N6	C21	1.439071
N6	C20	1.437592
N6	C19	1.363125
C7	C9	1.519986
C7	C11	1.508829
C7	C10	1.510724
C7	C8	1.491277
C8	H24	1.087872
C8	C12	1.485766
C8	C9	1.515895
C9	H25	1.083780
C9	C13	1.475061
C10	H26	1.089953
C10	H28	1.092103
C10	H27	1.091220
C11	H30	1.091749
C11	H31	1.091768
C11	H29	1.086465
C12	C14	1.334100
C12	H32	1.087157
C14	C15	1.499939
C14	C16	1.498335
C15	H35	1.093089
C15	H33	1.089278
C15	H34	1.092667
C16	H37	1.093924
C16	H38	1.092382
C16	H36	1.086030
C17	H39	1.088601
C17	H40	1.088832
C18	C20	1.516800
C20	H42	1.095338
C20	H41	1.092981
C21	C22	1.462090
C21	H43	1.092951
C21	H44	1.090588
C22	C23	1.199537
C23	H45	1.063674

Total SCF energy

	Value	Units
Total Energy	-1071.51784968	Eh
Nuclear Repulsion	1989.56401734	Eh
Electronic Energy	-3061.08186702	Eh
One Electron Energy	-5411.27384305	Eh
Two Electron Energy	2350.19197603	Eh
Potential Energy	-2138.45260227	Eh
Kinetic Energy	1066.93475259	Eh
Virial Ratio	2.00429557
Dispersion correction	-0.022966458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.91889	27.31861	0.39971
y	-5.41113	4.05014	-1.36100
z	3.66964	-3.09632	0.57332
μ [Debye]			3.88885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51784968	Eh
Final Single Point Energy	-1071.54081614
Nuclear Repulsion	1989.56401734	Eh
Dispersion correction	-0.022966458	Eh

Report data

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