Imiprothrin_RR_CONF201_octanol

Title:	Imiprothrin_RR_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411802
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_CONF201_octanol
O	0.071036	0.633875	1.127902
O	0.242348	2.030810	-0.603790
O	3.266748	2.563756	0.010737
O	2.053694	-1.739449	0.902840
N	2.396921	0.535829	0.673781
N	3.659872	-0.854935	-0.491343
C	-2.276825	-0.613115	-0.390886
C	-2.801942	0.331181	0.647639
C	-1.766973	0.819417	-0.344007
C	-3.154755	-0.948855	-1.572192
C	-1.412711	-1.772727	0.042502
C	-4.172603	0.895932	0.576443
C	-0.399324	1.224297	0.025603
C	-5.206948	0.512104	1.330188
C	-6.554116	1.151962	1.182336
C	-5.130267	-0.569131	2.363572
C	1.373703	0.964284	1.578711
C	3.217609	1.362983	-0.053794
C	2.648096	-0.812314	0.401507
C	4.054299	0.460818	-0.922856
C	4.034354	-2.050809	-1.203358
C	3.327236	-2.180266	-2.476844
C	2.736669	-2.255522	-3.520219
H	-2.425329	0.144189	1.648516
H	-2.151543	1.450097	-1.138960
H	-3.721947	-0.092811	-1.936634
H	-2.554887	-1.326499	-2.402645
H	-3.871326	-1.727393	-1.301356
H	-2.032933	-2.668280	0.122595
H	-0.631252	-1.983928	-0.690167
H	-0.942272	-1.624010	1.011010
H	-4.337080	1.680840	-0.156637
H	-7.311749	0.412434	0.908953
H	-6.884920	1.597778	2.124322
H	-6.558538	1.933126	0.421899
H	-5.378714	-0.179397	3.354590
H	-5.861985	-1.353400	2.150950
H	-4.151685	-1.042416	2.425998
H	1.482424	2.036354	1.740142
H	1.477072	0.451443	2.531645
H	3.820917	0.643233	-1.976739
H	5.119136	0.648275	-0.768744
H	3.838023	-2.918671	-0.572924
H	5.111356	-2.033652	-1.380716
H	2.208864	-2.330304	-4.445089

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	1.336001
O1	C17	1.417512
O2	C13	1.207618
O3	C18	1.203509
O4	C19	1.210053
N5	C17	1.431589
N5	C18	1.373710
N5	C19	1.398110
N6	C20	1.439785
N6	C19	1.350070
N6	C21	1.441290
C7	C11	1.509708
C7	C10	1.509625
C7	C8	1.498658
C7	C9	1.521281
C8	H24	1.085614
C8	C12	1.484158
C8	C9	1.514231
C9	H25	1.085174
C9	C13	1.473432
C10	H27	1.091837
C10	H26	1.089650
C10	H28	1.092221
C11	H31	1.086939
C11	H29	1.092294
C11	H30	1.091828
C12	H32	1.086526
C12	C14	1.336161
C14	C15	1.498713
C14	C16	1.497609
C15	H34	1.093399
C15	H33	1.093457
C15	H35	1.090184
C16	H38	1.088815
C16	H36	1.093497
C16	H37	1.093479
C17	H39	1.089594
C17	H40	1.087094
C18	C20	1.506393
C20	H42	1.092139
C20	H41	1.094720
C21	C22	1.462375
C21	H44	1.091643
C21	H43	1.090494
C22	C23	1.201276
C23	H45	1.067499

Solvation input


CPCM Dielectric	-0.04350007Eh
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	-1071.54494230	Eh
Nuclear Repulsion	1970.65024216	Eh
Electronic Energy	-3042.19518446	Eh
One Electron Energy	-5374.10710107	Eh
Two Electron Energy	2331.91191661	Eh
Potential Energy	-2138.40707692	Eh
Kinetic Energy	1066.86213463	Eh
Virial Ratio	2.00438933
Dispersion correction	-0.022479784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.49528	33.72805	0.23277
y	-7.79952	6.39113	-1.40839
z	1.64193	-1.76874	-0.12682
μ [Debye]			3.64269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5449423	Eh
Final Single Point Energy	-1071.56742208
CPCM Dielectric	-0.04350007	Eh
Nuclear Repulsion	1970.65024216	Eh
Dispersion correction	-0.022479784	Eh

Report data

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