Imiprothrin_RR_CONF184_octanol

Title:	Imiprothrin_RR_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460557
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_CONF184_octanol
O	0.199706	1.205370	0.262390
O	-0.772127	0.821070	2.246841
O	3.421690	2.370988	-1.139138
O	1.901172	-1.266181	1.142200
N	2.465113	0.769532	0.206660
N	3.651474	-1.010390	-0.338770
C	-2.435372	-1.164235	0.423637
C	-3.267462	0.003061	0.831651
C	-1.905208	0.251440	0.217753
C	-2.772808	-1.908261	-0.845347
C	-1.848353	-2.054607	1.491280
C	-4.501800	0.396772	0.103364
C	-0.804429	0.772609	1.042218
C	-4.995395	1.636748	0.052954
C	-6.270017	1.941228	-0.672817
C	-4.334661	2.812566	0.703081
C	1.445012	1.534768	0.853464
C	3.344327	1.238830	-0.733961
C	2.606090	-0.607321	0.411574
C	4.185538	0.057559	-1.144251
C	4.032862	-2.388759	-0.513308
C	3.602513	-2.925397	-1.803366
C	3.246618	-3.349455	-2.869251
H	-3.293030	0.178032	1.904858
H	-1.888883	0.581186	-0.814935
H	-1.889562	-2.421175	-1.231056
H	-3.536342	-2.666550	-0.658225
H	-3.141095	-1.252154	-1.634147
H	-1.670378	-1.538781	2.432565
H	-2.537777	-2.875648	1.698585
H	-0.904268	-2.494213	1.163574
H	-5.051809	-0.397393	-0.393883
H	-6.107035	2.680538	-1.461715
H	-6.706575	1.053020	-1.129742
H	-7.013911	2.371885	0.002925
H	-3.411033	2.558666	1.221039
H	-4.101437	3.581772	-0.038351
H	-5.006043	3.280762	1.427922
H	1.648141	2.591397	0.690473
H	1.450028	1.333307	1.922672
H	4.071874	-0.130646	-2.215894
H	5.242136	0.246088	-0.937901
H	3.605014	-2.977930	0.298423
H	5.118021	-2.476866	-0.424375
H	2.946042	-3.726998	-3.821146

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	1.417272
O1	C13	1.343019
O2	C13	1.206030
O3	C18	1.204963
O4	C19	1.210298
N5	C18	1.370411
N5	C17	1.429877
N5	C19	1.399138
N6	C20	1.440326
N6	C19	1.348447
N6	C21	1.440771
C7	C9	1.525647
C7	C11	1.509044
C7	C8	1.490446
C7	C10	1.509224
C8	C12	1.486271
C8	C9	1.514694
C8	H24	1.087677
C9	H25	1.084179
C9	C13	1.470739
C10	H28	1.090100
C10	H26	1.091776
C10	H27	1.092246
C11	H29	1.088011
C11	H30	1.091966
C11	H31	1.091761
C12	C14	1.335559
C12	H32	1.086491
C14	C16	1.497258
C14	C15	1.498036
C15	H35	1.093376
C15	H33	1.093390
C15	H34	1.090081
C16	H36	1.088960
C16	H38	1.093323
C16	H37	1.093523
C17	H39	1.088252
C17	H40	1.088034
C18	C20	1.507108
C20	H42	1.092942
C20	H41	1.093965
C21	H44	1.092356
C21	C22	1.461995
C21	H43	1.090451
C22	C23	1.201082
C23	H45	1.067234

Solvation input


CPCM Dielectric	-0.04000383Eh
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	-1071.54647906	Eh
Nuclear Repulsion	1943.21043893	Eh
Electronic Energy	-3014.75691799	Eh
One Electron Energy	-5319.16868961	Eh
Two Electron Energy	2304.41177162	Eh
Potential Energy	-2138.40651457	Eh
Kinetic Energy	1066.86003551	Eh
Virial Ratio	2.00439274
Dispersion correction	-0.021320228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.15320	31.18160	1.02841
y	-2.24551	1.40996	-0.83555
z	-2.28633	0.81104	-1.47529
μ [Debye]			5.04035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54647906	Eh
Final Single Point Energy	-1071.56779928
CPCM Dielectric	-0.04000383	Eh
Nuclear Repulsion	1943.21043893	Eh
Dispersion correction	-0.021320228	Eh

Report data

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