Imiprothrin_RR_CONF38_octanol

Title:	Imiprothrin_RR_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460609
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_CONF38_octanol
O	0.287464	1.866980	0.659785
O	-0.004682	-0.073776	1.731572
O	3.079905	-0.517544	1.972701
O	1.805125	1.429431	-1.949263
N	2.301822	0.729195	0.198989
N	2.764502	-0.614948	-1.489796
C	-2.356213	0.135999	-0.509384
C	-2.848600	-0.114078	0.891849
C	-1.855602	0.989248	0.641873
C	-3.253905	0.818596	-1.510330
C	-1.438433	-0.884676	-1.137263
C	-4.216347	0.226950	1.335332
C	-0.458516	0.842859	1.094189
C	-5.072579	-0.599603	1.944315
C	-6.416764	-0.118239	2.400997
C	-4.787813	-2.039791	2.250539
C	1.686090	1.824260	0.887119
C	2.884782	-0.361279	0.795131
C	2.250536	0.595615	-1.193658
C	3.254470	-1.300987	-0.323683
C	2.962134	-1.102204	-2.829912
C	4.360618	-1.033394	-3.248990
C	5.512720	-0.987224	-3.584455
H	-2.421082	-0.998108	1.352965
H	-2.226357	2.009569	0.647675
H	-3.864312	1.603680	-1.065450
H	-2.659962	1.275447	-2.304662
H	-3.928660	0.097113	-1.976340
H	-2.026655	-1.640101	-1.662333
H	-0.779718	-0.415216	-1.871890
H	-0.815846	-1.409272	-0.412991
H	-4.535888	1.251339	1.164994
H	-6.563578	0.944631	2.208782
H	-7.222143	-0.666228	1.904337
H	-6.547799	-0.286467	3.473650
H	-5.651404	-2.661293	2.003549
H	-3.933046	-2.442266	1.710435
H	-4.602547	-2.183100	3.318584
H	2.063243	2.771163	0.509289
H	1.925264	1.745094	1.947378
H	4.337514	-1.452241	-0.349479
H	2.774684	-2.272678	-0.181185
H	2.338939	-0.522588	-3.511622
H	2.613172	-2.135593	-2.890758
H	6.534685	-0.928620	-3.886333

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	1.417625
O1	C13	1.339409
O2	C13	1.205173
O3	C18	1.203812
O4	C19	1.210198
N5	C18	1.372720
N5	C19	1.399978
N5	C17	1.432416
N6	C21	1.439579
N6	C20	1.438936
N6	C19	1.348081
C7	C8	1.506133
C7	C9	1.517906
C7	C10	1.507873
C7	C11	1.509414
C8	C9	1.505278
C8	C12	1.477738
C8	H24	1.084854
C9	H25	1.085609
C9	C13	1.475760
C10	H27	1.091991
C10	H26	1.089436
C10	H28	1.092244
C11	H31	1.089672
C11	H29	1.091957
C11	H30	1.092692
C12	H32	1.086506
C12	C14	1.336856
C14	C16	1.499669
C14	C15	1.499034
C15	H35	1.093643
C15	H34	1.093434
C15	H33	1.090043
C16	H36	1.092272
C16	H38	1.093426
C16	H37	1.088267
C17	H40	1.089780
C17	H39	1.087026
C18	C20	1.507138
C20	H41	1.093859
C20	H42	1.093016
C21	C22	1.461547
C21	H43	1.090438
C21	H44	1.092415
C22	C23	1.200836
C23	H45	1.067229

Solvation input


CPCM Dielectric	-0.04320627Eh
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	-1071.54645291	Eh
Nuclear Repulsion	1968.25103163	Eh
Electronic Energy	-3039.79748453	Eh
One Electron Energy	-5368.97924356	Eh
Two Electron Energy	2329.18175902	Eh
Potential Energy	-2138.41572774	Eh
Kinetic Energy	1066.86927483	Eh
Virial Ratio	2.00438402
Dispersion correction	-0.022509272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.94676	32.79775	-0.14901
y	-7.70682	6.90891	-0.79791
z	0.44168	-1.69944	-1.25776
μ [Debye]			3.80491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54645291	Eh
Final Single Point Energy	-1071.56896218
CPCM Dielectric	-0.04320627	Eh
Nuclear Repulsion	1968.25103163	Eh
Dispersion correction	-0.022509272	Eh

Report data

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