Imiprothrin_RR_CONF284_octanol

Title:	Imiprothrin_RR_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411769
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_CONF284_octanol
O	0.044373	0.667962	1.161728
O	-0.564345	2.769099	0.673022
O	2.833492	-1.403230	2.093656
O	2.056183	1.713057	-1.131435
N	2.303812	0.377976	0.738798
N	3.464741	-0.109841	-1.079243
C	-2.067169	-0.003045	-1.036150
C	-2.494803	-0.412723	0.331762
C	-2.030523	1.013820	0.098523
C	-3.111942	0.266790	-2.092378
C	-0.791420	-0.572114	-1.608961
C	-3.914472	-0.681421	0.678825
C	-0.792005	1.584289	0.653580
C	-4.422823	-0.622456	1.912432
C	-5.858776	-0.954551	2.180724
C	-3.621022	-0.234835	3.116551
C	1.349305	1.053914	1.559948
C	2.919403	-0.807965	1.049938
C	2.565087	0.765111	-0.579317
C	3.712443	-1.200526	-0.169701
C	3.749103	-0.200862	-2.490360
C	2.790803	-1.054084	-3.191994
C	1.987407	-1.758682	-3.740497
H	-1.774016	-1.032550	0.857625
H	-2.814141	1.761324	0.041685
H	-4.008464	0.738206	-1.689701
H	-2.711415	0.930277	-2.861270
H	-3.413723	-0.660503	-2.584342
H	-1.026137	-1.451066	-2.213530
H	-0.296901	0.149315	-2.261670
H	-0.081424	-0.890275	-0.848391
H	-4.572680	-0.974106	-0.134358
H	-6.380610	-0.107133	2.633314
H	-6.394324	-1.233609	1.273135
H	-5.944865	-1.782671	2.889551
H	-2.603043	0.070028	2.878054
H	-4.100185	0.590291	3.650036
H	-3.563303	-1.064805	3.826283
H	1.493125	2.129676	1.488604
H	1.494579	0.743218	2.592030
H	4.771686	-1.310314	0.072521
H	3.346088	-2.156425	-0.556644
H	4.760198	-0.590202	-2.619753
H	3.745809	0.800748	-2.921358
H	1.273935	-2.380792	-4.233228

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	1.417881
O1	C13	1.340671
O2	C13	1.206641
O3	C18	1.204603
O4	C19	1.209305
N5	C17	1.429078
N5	C19	1.398415
N5	C18	1.371939
N6	C19	1.350868
N6	C21	1.442358
N6	C20	1.441602
C7	C11	1.509797
C7	C9	1.524087
C7	C10	1.509960
C7	C8	1.490601
C8	H24	1.086394
C8	C12	1.485972
C8	C9	1.518216
C9	C13	1.472226
C9	H25	1.084458
C10	H26	1.090015
C10	H27	1.091710
C10	H28	1.092233
C11	H31	1.088020
C11	H30	1.091347
C11	H29	1.092315
C12	H32	1.086356
C12	C14	1.335546
C14	C16	1.497677
C14	C15	1.498075
C15	H34	1.090139
C15	H35	1.093449
C15	H33	1.093282
C16	H36	1.089084
C16	H37	1.093177
C16	H38	1.093573
C17	H39	1.087676
C17	H40	1.087580
C18	C20	1.506830
C20	H42	1.094387
C20	H41	1.092118
C21	C22	1.462401
C21	H43	1.091165
C21	H44	1.090409
C22	C23	1.201149
C23	H45	1.067168

Solvation input


CPCM Dielectric	-0.04355235Eh
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	-1071.54460271	Eh
Nuclear Repulsion	2001.03487743	Eh
Electronic Energy	-3072.57948014	Eh
One Electron Energy	-5434.42191841	Eh
Two Electron Energy	2361.84243827	Eh
Potential Energy	-2138.41391480	Eh
Kinetic Energy	1066.86931209	Eh
Virial Ratio	2.00438225
Dispersion correction	-0.024078332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.00056	27.82595	0.82539
y	-7.84054	5.87560	-1.96494
z	-0.59123	-0.19099	-0.78222
μ [Debye]			5.77057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54460271	Eh
Final Single Point Energy	-1071.56868104
CPCM Dielectric	-0.04355235	Eh
Nuclear Repulsion	2001.03487743	Eh
Dispersion correction	-0.024078332	Eh

Report data

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