Imiprothrin_RR_CONF263_octanol

Title:	Imiprothrin_RR_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460583
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_CONF263_octanol
O	0.162048	0.374188	-0.201388
O	-0.966731	2.239550	-0.661142
O	1.952409	-1.088251	-2.588280
O	3.216915	0.497941	1.491810
N	2.376507	-0.010877	-0.605503
N	3.904083	-1.335226	0.278241
C	-3.000955	0.911083	1.362269
C	-3.512961	0.796239	-0.041438
C	-2.106010	0.345113	0.268886
C	-3.480655	-0.080800	2.392759
C	-2.743855	2.283751	1.932497
C	-4.526132	-0.215882	-0.429893
C	-0.953439	1.105863	-0.244602
C	-5.823396	0.031750	-0.630723
C	-6.769100	-1.058488	-1.033245
C	-6.448038	1.383465	-0.470239
C	1.361136	0.983648	-0.671194
C	2.557526	-0.987335	-1.551781
C	3.191121	-0.215800	0.516206
C	3.651613	-1.879949	-1.030374
C	4.975421	-1.797283	1.122158
C	6.291944	-1.423847	0.609161
C	7.370327	-1.125398	0.173031
H	-3.570279	1.743746	-0.569234
H	-1.945149	-0.726368	0.326312
H	-3.594643	-1.086860	1.989735
H	-2.781709	-0.136857	3.229702
H	-4.450010	0.225342	2.792432
H	-1.914507	2.268455	2.643120
H	-2.522599	3.030791	1.173248
H	-3.629674	2.624436	2.472845
H	-4.174129	-1.236194	-0.553405
H	-6.271041	-2.023484	-1.126685
H	-7.577510	-1.165571	-0.304967
H	-7.246195	-0.832763	-1.990668
H	-7.242135	1.349625	0.280462
H	-5.742514	2.154543	-0.165505
H	-6.920940	1.708361	-1.400723
H	1.251857	1.323066	-1.701040
H	1.641341	1.829514	-0.044142
H	3.317534	-2.919216	-0.990729
H	4.527123	-1.823315	-1.684580
H	4.913618	-2.883364	1.213711
H	4.835604	-1.392378	2.124545
H	8.322418	-0.853695	-0.226165

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	1.334739
O1	C17	1.424771
O2	C13	1.207861
O3	C18	1.204442
O4	C19	1.209088
N5	C17	1.422805
N5	C19	1.401364
N5	C18	1.371743
N6	C21	1.439951
N6	C20	1.439770
N6	C19	1.348353
C7	C9	1.522082
C7	C11	1.508469
C7	C8	1.498577
C7	C10	1.508593
C8	C9	1.509744
C8	H24	1.086105
C8	C12	1.483847
C9	H25	1.085009
C9	C13	1.473374
C10	H26	1.089761
C10	H27	1.091852
C10	H28	1.092296
C11	H30	1.087880
C11	H31	1.092116
C11	H29	1.092262
C12	C14	1.335870
C12	H32	1.086369
C14	C15	1.498332
C14	C16	1.497687
C15	H33	1.089959
C15	H35	1.093266
C15	H34	1.093335
C16	H36	1.093292
C16	H37	1.088663
C16	H38	1.093158
C17	H39	1.089830
C17	H40	1.089586
C18	C20	1.505208
C20	H41	1.092363
C20	H42	1.094400
C21	H43	1.091684
C21	C22	1.461456
C21	H44	1.090081
C22	C23	1.200913
C23	H45	1.067547

Solvation input


CPCM Dielectric	-0.04035262Eh
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	-1071.54860244	Eh
Nuclear Repulsion	1876.54900008	Eh
Electronic Energy	-2948.09760252	Eh
One Electron Energy	-5185.31021756	Eh
Two Electron Energy	2237.21261503	Eh
Potential Energy	-2138.42299561	Eh
Kinetic Energy	1066.87439317	Eh
Virial Ratio	2.00438122
Dispersion correction	-0.019965073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.95896	38.50199	0.54302
y	0.90840	-2.82568	-1.91728
z	7.06422	-6.48812	0.57610
μ [Debye]			5.27245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54860244	Eh
Final Single Point Energy	-1071.56856751
CPCM Dielectric	-0.04035262	Eh
Nuclear Repulsion	1876.54900008	Eh
Dispersion correction	-0.019965073	Eh

Report data

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