Imiprothrin_RR_CONF28_octanol

Title:	Imiprothrin_RR_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460592
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_CONF28_octanol
O	0.348602	1.401734	1.372743
O	-0.255759	-0.720955	1.019023
O	2.144296	2.374773	-0.923105
O	2.734908	-1.665725	1.104976
N	2.294048	0.496508	0.386706
N	3.063360	-0.977470	-1.065259
C	-2.441130	0.993552	-0.602289
C	-3.042704	0.149705	0.487497
C	-1.867146	1.039598	0.804357
C	-3.161313	2.234015	-1.070041
C	-1.673348	0.305542	-1.704305
C	-4.363111	0.446143	1.078436
C	-0.544559	0.448157	1.076946
C	-5.374308	-0.420973	1.189270
C	-6.686700	-0.003235	1.779106
C	-5.304550	-1.844691	0.710311
C	1.697014	1.017041	1.580015
C	2.431903	1.213594	-0.771457
C	2.706294	-0.834602	0.228426
C	2.995975	0.262141	-1.793539
C	3.691347	-2.161954	-1.591270
C	5.138184	-2.011661	-1.735979
C	6.324862	-1.877628	-1.864609
H	-2.796187	-0.904260	0.407427
H	-2.069530	1.957097	1.347780
H	-2.462170	2.927411	-1.541821
H	-3.920806	1.976379	-1.811387
H	-3.656809	2.769862	-0.261460
H	-0.865789	0.942466	-2.074677
H	-1.237679	-0.643988	-1.397448
H	-2.337860	0.098147	-2.545399
H	-4.516614	1.458613	1.440460
H	-6.929008	-0.598436	2.663736
H	-6.694679	1.048067	2.067758
H	-7.503170	-0.163034	1.069089
H	-5.483734	-1.909763	-0.366289
H	-4.337917	-2.311741	0.902603
H	-6.063752	-2.460172	1.194538
H	2.206118	1.927664	1.886830
H	1.791452	0.274650	2.371821
H	2.340863	0.198344	-2.665706
H	3.980136	0.606411	-2.125735
H	3.249867	-2.400944	-2.561367
H	3.466798	-3.001075	-0.932093
H	7.380233	-1.774798	-1.985109

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	1.339605
O1	C17	1.417450
O2	C13	1.205646
O3	C18	1.205841
O4	C19	1.208273
N5	C18	1.369145
N5	C17	1.432268
N5	C19	1.402445
N6	C20	1.439294
N6	C21	1.440159
N6	C19	1.349640
C7	C11	1.509068
C7	C9	1.519944
C7	C10	1.508709
C7	C8	1.503863
C8	H24	1.085368
C8	C9	1.508060
C8	C12	1.476672
C9	H25	1.085390
C9	C13	1.474226
C10	H26	1.091868
C10	H28	1.089244
C10	H27	1.092154
C11	H30	1.088842
C11	H31	1.091800
C11	H29	1.093160
C12	H32	1.086149
C12	C14	1.336673
C14	C15	1.498260
C14	C16	1.503742
C15	H35	1.093747
C15	H33	1.093411
C15	H34	1.090238
C16	H37	1.090638
C16	H36	1.093348
C16	H38	1.090725
C17	H40	1.089504
C17	H39	1.087454
C18	C20	1.506018
C20	H42	1.094280
C20	H41	1.092665
C21	H44	1.090441
C21	C22	1.461802
C21	H43	1.092295
C22	C23	1.201131
C23	H45	1.067194

Solvation input


CPCM Dielectric	-0.04331670Eh
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	-1071.54637300	Eh
Nuclear Repulsion	1953.34902231	Eh
Electronic Energy	-3024.89539532	Eh
One Electron Energy	-5339.31728653	Eh
Two Electron Energy	2314.42189121	Eh
Potential Energy	-2138.41205574	Eh
Kinetic Energy	1066.86568273	Eh
Virial Ratio	2.00438733
Dispersion correction	-0.021816427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.36677	34.27166	-0.09511
y	-0.15888	0.40000	0.24112
z	-4.59779	3.08143	-1.51636
μ [Debye]			3.91019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.546373	Eh
Final Single Point Energy	-1071.56818943
CPCM Dielectric	-0.0433167	Eh
Nuclear Repulsion	1953.34902231	Eh
Dispersion correction	-0.021816427	Eh

Report data

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