Imiprothrin_RR_CONF161_octanol

Title:	Imiprothrin_RR_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460552
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_CONF161_octanol
O	0.414719	1.556291	1.203595
O	-0.113078	1.828120	-0.951510
O	2.902980	1.494472	-1.808411
O	1.829412	-1.116608	1.769508
N	2.233355	0.480423	0.147494
N	2.535751	-1.647118	-0.358831
C	-3.026958	2.234170	0.073979
C	-2.850162	0.771681	-0.183953
C	-1.838478	1.517601	0.685018
C	-4.074481	2.703124	1.056815
C	-2.848645	3.192907	-1.078813
C	-3.690161	-0.269012	0.435540
C	-0.460828	1.661134	0.191706
C	-3.999586	-1.462773	-0.083112
C	-4.871298	-2.419106	0.674643
C	-3.537730	-1.971465	-1.414202
C	1.798033	1.614391	0.906534
C	2.706969	0.512567	-1.139575
C	2.168492	-0.825285	0.645460
C	2.959178	-0.921779	-1.527633
C	2.725985	-3.065447	-0.203416
C	4.131860	-3.423040	-0.023968
C	5.293344	-3.698880	0.107323
H	-2.475506	0.547530	-1.176746
H	-1.914111	1.333882	1.750763
H	-5.061862	2.710822	0.590452
H	-4.134055	2.084156	1.950977
H	-3.856299	3.721961	1.382717
H	-2.424654	4.140858	-0.741146
H	-2.214446	2.804095	-1.871441
H	-3.823674	3.410542	-1.519702
H	-4.085543	-0.037486	1.419952
H	-4.345985	-3.357799	0.871031
H	-5.197993	-2.011467	1.631429
H	-5.763121	-2.681010	0.098636
H	-3.004923	-2.918428	-1.295369
H	-4.392256	-2.180305	-2.063099
H	-2.878344	-1.289072	-1.946456
H	2.059848	2.518461	0.357428
H	2.294390	1.633226	1.873635
H	2.378775	-1.187270	-2.414684
H	4.019520	-1.070457	-1.752359
H	2.326694	-3.577730	-1.081342
H	2.140281	-3.409166	0.649859
H	6.320672	-3.954874	0.240554

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	1.416043
O1	C13	1.342197
O2	C13	1.206548
O3	C18	1.204118
O4	C19	1.209681
N5	C19	1.398946
N5	C18	1.371820
N5	C17	1.432316
N6	C19	1.348662
N6	C21	1.439444
N6	C20	1.439272
C7	C10	1.511022
C7	C11	1.509934
C7	C8	1.495547
C7	C9	1.516352
C8	H24	1.084550
C8	C12	1.473910
C8	C9	1.528075
C9	H25	1.084106
C9	C13	1.470333
C10	H28	1.091716
C10	H26	1.092005
C10	H27	1.089126
C11	H29	1.091970
C11	H30	1.087034
C11	H31	1.091984
C12	H32	1.085817
C12	C14	1.337837
C14	C16	1.497958
C14	C15	1.499549
C15	H35	1.093493
C15	H33	1.093465
C15	H34	1.090109
C16	H38	1.088000
C16	H36	1.093043
C16	H37	1.093113
C17	H39	1.089682
C17	H40	1.087203
C18	C20	1.507165
C20	H42	1.094044
C20	H41	1.092800
C21	C22	1.461697
C21	H44	1.090537
C21	H43	1.092072
C22	C23	1.200987
C23	H45	1.067092

Solvation input


CPCM Dielectric	-0.04336626Eh
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	-1071.54753535	Eh
Nuclear Repulsion	1954.68987603	Eh
Electronic Energy	-3026.23741139	Eh
One Electron Energy	-5342.04003975	Eh
Two Electron Energy	2315.80262836	Eh
Potential Energy	-2138.42008857	Eh
Kinetic Energy	1066.87255322	Eh
Virial Ratio	2.00438195
Dispersion correction	-0.020611470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.82515	31.48901	-0.33614
y	-2.21254	0.83047	-1.38206
z	-1.99861	1.83753	-0.16107
μ [Debye]			3.63845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54753535	Eh
Final Single Point Energy	-1071.56814682
CPCM Dielectric	-0.04336626	Eh
Nuclear Repulsion	1954.68987603	Eh
Dispersion correction	-0.020611470	Eh

Report data

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