Imiprothrin_RS_CONF6_octanol

Title:	Imiprothrin_RS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460783
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_RS_CONF6_octanol
O	0.784142	1.878830	-1.055299
O	1.204292	1.289693	1.058045
O	-1.557262	2.377498	2.028528
O	-1.620191	0.269287	-2.014785
N	-1.366928	1.576081	-0.122750
N	-2.514637	-0.302780	0.029776
C	3.903020	0.169282	0.055113
C	2.928592	-0.884362	-0.345750
C	2.667398	0.589525	-0.711550
C	5.183035	0.249449	-0.745436
C	4.108478	0.539052	1.503857
C	2.066970	-1.615298	0.608654
C	1.516714	1.271400	-0.106449
C	1.107952	-2.468202	0.233575
C	0.289622	-3.214922	1.240182
C	0.771112	-2.721440	-1.210031
C	-0.426705	2.507002	-0.673530
C	-1.785938	1.550217	1.183989
C	-1.830693	0.467310	-0.839013
C	-2.608426	0.296422	1.334500
C	-3.191920	-1.520183	-0.330199
C	-4.630875	-1.335467	-0.508191
C	-5.814555	-1.180560	-0.639396
H	3.209670	-1.460045	-1.223449
H	2.820813	0.830900	-1.756824
H	5.600219	1.258055	-0.714904
H	5.932894	-0.432396	-0.338977
H	5.029885	-0.015036	-1.792795
H	4.435402	1.577007	1.589983
H	3.228715	0.421206	2.128691
H	4.897694	-0.086706	1.925846
H	2.243331	-1.469734	1.669077
H	0.416464	-4.294997	1.124966
H	0.551394	-2.952100	2.265190
H	-0.777429	-3.018134	1.101873
H	0.300488	-1.848945	-1.669854
H	1.654388	-2.952163	-1.809012
H	0.078963	-3.556625	-1.318981
H	-0.261003	3.299779	0.055656
H	-0.817632	2.945415	-1.588276
H	-2.189649	-0.342785	2.115926
H	-3.637026	0.547573	1.608778
H	-3.013160	-2.267365	0.446523
H	-2.749693	-1.914149	-1.246231
H	-6.866436	-1.048293	-0.761196

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	1.343856
O1	C17	1.416509
O2	C13	1.205814
O3	C18	1.204132
O4	C19	1.210770
N5	C17	1.433175
N5	C19	1.399101
N5	C18	1.372518
N6	C19	1.347447
N6	C20	1.438800
N6	C21	1.438876
C7	C11	1.509239
C7	C10	1.511868
C7	C9	1.513651
C7	C8	1.490090
C8	H24	1.086633
C8	C12	1.479036
C8	C9	1.540901
C9	C13	1.468051
C9	H25	1.083695
C10	H26	1.091907
C10	H27	1.091975
C10	H28	1.091040
C11	H29	1.091626
C11	H30	1.085490
C11	H31	1.092021
C12	H32	1.084799
C12	C14	1.337103
C14	C16	1.503858
C14	C15	1.496834
C15	H33	1.093584
C15	H35	1.093825
C15	H34	1.090065
C16	H37	1.091874
C16	H36	1.092782
C16	H38	1.090172
C17	H39	1.089800
C17	H40	1.087102
C18	C20	1.507031
C20	H42	1.093766
C20	H41	1.092971
C21	C22	1.461640
C21	H43	1.092489
C21	H44	1.090820
C22	C23	1.200962
C23	H45	1.067138

Solvation input


CPCM Dielectric	-0.04287974Eh
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	-1071.54209639	Eh
Nuclear Repulsion	2054.10282604	Eh
Electronic Energy	-3125.64492243	Eh
One Electron Energy	-5540.86157435	Eh
Two Electron Energy	2415.21665192	Eh
Potential Energy	-2138.40954693	Eh
Kinetic Energy	1066.86745054	Eh
Virial Ratio	2.00438166
Dispersion correction	-0.025073125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94082	-19.27683	-0.33601
y	-16.05707	14.61403	-1.44304
z	1.60914	-1.85694	-0.24780
μ [Debye]			3.81834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54209639	Eh
Final Single Point Energy	-1071.56716952
CPCM Dielectric	-0.04287974	Eh
Nuclear Repulsion	2054.10282604	Eh
Dispersion correction	-0.025073125	Eh

Report data

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