Imiprothrin_RR_CONF309_octanol

Title:	Imiprothrin_RR_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418580
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_CONF309_octanol
O	-0.018958	0.449530	1.289695
O	-0.042106	2.518307	0.440345
O	3.129710	2.410899	0.321006
O	1.879238	-1.955145	0.736388
N	2.274658	0.323150	0.796836
N	3.453424	-0.931914	-0.594373
C	-2.037250	0.204616	-1.187519
C	-2.572031	-0.231737	0.139173
C	-1.896959	1.115837	0.022176
C	-2.985418	0.688487	-2.257059
C	-0.820116	-0.498891	-1.740216
C	-4.029772	-0.323270	0.416065
C	-0.574411	1.446295	0.588585
C	-4.584333	-0.265879	1.629662
C	-6.062065	-0.423783	1.818930
C	-3.797800	-0.053898	2.886198
C	1.293973	0.622221	1.796444
C	3.065594	1.224944	0.126174
C	2.480891	-0.983326	0.339942
C	3.841336	0.423810	-0.889432
C	3.720653	-2.036264	-1.483146
C	2.777352	-2.088710	-2.599528
C	1.988944	-2.119462	-3.505215
H	-1.970614	-0.992440	0.629096
H	-2.546983	1.984355	-0.001158
H	-3.384433	-0.150456	-2.831508
H	-3.829596	1.246027	-1.850879
H	-2.466051	1.346845	-2.956373
H	-0.221731	-0.980115	-0.968574
H	-1.130185	-1.282636	-2.434770
H	-0.176497	0.190437	-2.291150
H	-4.680990	-0.485704	-0.438294
H	-6.585863	-0.568240	0.873850
H	-6.286562	-1.279640	2.461322
H	-6.491474	0.452035	2.312801
H	-3.874467	-0.925645	3.542806
H	-2.740118	0.134789	2.707335
H	-4.197015	0.791129	3.453945
H	1.463446	1.629902	2.171465
H	1.382435	-0.080889	2.620499
H	3.552244	0.731568	-1.899506
H	4.915166	0.584413	-0.774584
H	3.682950	-2.968682	-0.918785
H	4.740660	-1.942117	-1.858393
H	1.300862	-2.154128	-4.320397

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	1.339262
O1	C17	1.417887
O2	C13	1.206040
O3	C18	1.203561
O4	C19	1.209788
N5	C17	1.431923
N5	C18	1.374263
N5	C19	1.399344
N6	C19	1.349596
N6	C21	1.442539
N6	C20	1.440668
C7	C9	1.520976
C7	C10	1.508996
C7	C8	1.495495
C7	C11	1.510567
C8	H24	1.086460
C8	C12	1.486626
C8	C9	1.511743
C9	C13	1.476196
C9	H25	1.085080
C10	H26	1.092259
C10	H27	1.090170
C10	H28	1.091887
C11	H30	1.092156
C11	H31	1.092221
C11	H29	1.088610
C12	H32	1.086462
C12	C14	1.335533
C14	C15	1.498148
C14	C16	1.497482
C15	H33	1.090141
C15	H34	1.093416
C15	H35	1.093324
C16	H37	1.089168
C16	H38	1.093517
C16	H36	1.094054
C17	H39	1.088477
C17	H40	1.086856
C18	C20	1.508326
C20	H41	1.094778
C20	H42	1.091831
C21	C22	1.462490
C21	H44	1.090912
C21	H43	1.090563
C22	C23	1.201167
C23	H45	1.067324

Solvation input


CPCM Dielectric	-0.04505529Eh
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	-1071.54440503	Eh
Nuclear Repulsion	2003.78215905	Eh
Electronic Energy	-3075.32656408	Eh
One Electron Energy	-5440.12635832	Eh
Two Electron Energy	2364.79979424	Eh
Potential Energy	-2138.39925813	Eh
Kinetic Energy	1066.85485309	Eh
Virial Ratio	2.00439568
Dispersion correction	-0.024121819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.08216	28.62867	0.54650
y	-4.50152	3.11944	-1.38208
z	-2.41516	1.58115	-0.83401
μ [Debye]			4.33180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54440503	Eh
Final Single Point Energy	-1071.56852685
CPCM Dielectric	-0.04505529	Eh
Nuclear Repulsion	2003.78215905	Eh
Dispersion correction	-0.024121819	Eh

Report data

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