Imiprothrin_RS_CONF142_octanol

Title:	Imiprothrin_RS_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460758
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_CONF142_octanol
O	0.954430	1.336469	-0.334806
O	2.290734	2.695604	-1.483117
O	-1.294317	2.185787	2.210285
O	-1.793418	0.533236	-2.005707
N	-1.293208	1.590354	-0.009295
N	-3.071499	0.288072	-0.102683
C	3.431743	-0.210875	0.443390
C	2.854629	-0.895951	-0.752651
C	3.143445	0.597154	-0.814592
C	4.901725	-0.428537	0.716829
C	2.631703	-0.008880	1.708206
C	1.472959	-1.436559	-0.841987
C	2.110330	1.641696	-0.916523
C	0.987241	-2.448629	-0.120125
C	-0.422238	-2.922470	-0.308195
C	1.766315	-3.182323	0.926911
C	-0.117659	2.262162	-0.450078
C	-1.774448	1.598845	1.274286
C	-2.048539	0.755116	-0.843489
C	-3.010972	0.737031	1.263417
C	-4.099885	-0.587449	-0.602414
C	-4.063486	-1.906270	0.024255
C	-4.047628	-2.982635	0.557401
H	3.580067	-1.460609	-1.335392
H	4.021374	0.877189	-1.385094
H	5.327129	0.413682	1.266645
H	5.049198	-1.326302	1.321326
H	5.477131	-0.549784	-0.202031
H	2.836659	0.970360	2.145878
H	1.557761	-0.100338	1.574955
H	2.930694	-0.756214	2.445093
H	0.829123	-1.000790	-1.600022
H	-0.456101	-3.984466	-0.565732
H	-0.991448	-2.811972	0.618612
H	-0.942718	-2.369615	-1.090612
H	2.802323	-2.856878	1.001116
H	1.303793	-3.070005	1.910994
H	1.771030	-4.254705	0.712941
H	0.053311	3.134942	0.179582
H	-0.250044	2.586619	-1.481379
H	-2.903023	-0.090195	1.970480
H	-3.889251	1.322132	1.549536
H	-3.979906	-0.685001	-1.681781
H	-5.080414	-0.133975	-0.435404
H	-4.023377	-3.941943	1.024421

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	1.329535
O1	C17	1.421116
O2	C13	1.210081
O3	C18	1.204625
O4	C19	1.210400
N5	C17	1.423914
N5	C19	1.401437
N5	C18	1.370855
N6	C19	1.346615
N6	C20	1.439256
N6	C21	1.440085
C7	C10	1.510958
C7	C11	1.510174
C7	C9	1.522677
C7	C8	1.494290
C8	H24	1.088433
C8	C12	1.486355
C8	C9	1.522043
C9	H25	1.083813
C9	C13	1.472679
C10	H26	1.092062
C10	H27	1.092313
C10	H28	1.090915
C11	H29	1.092005
C11	H30	1.086035
C11	H31	1.091286
C12	H32	1.085834
C12	C14	1.334651
C14	C16	1.497180
C14	C15	1.498842
C15	H34	1.093243
C15	H35	1.090286
C15	H33	1.093301
C16	H38	1.093530
C16	H36	1.088455
C16	H37	1.093143
C17	H39	1.089701
C17	H40	1.089211
C18	C20	1.507260
C20	H42	1.093426
C20	H41	1.093569
C21	H43	1.090387
C21	H44	1.093146
C21	C22	1.460592
C22	C23	1.201273
C23	H45	1.067224

Solvation input


CPCM Dielectric	-0.04087145Eh
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	-1071.54207930	Eh
Nuclear Repulsion	2046.37266850	Eh
Electronic Energy	-3117.91474780	Eh
One Electron Energy	-5524.81618632	Eh
Two Electron Energy	2406.90143851	Eh
Potential Energy	-2138.41363153	Eh
Kinetic Energy	1066.87155222	Eh
Virial Ratio	2.00437778
Dispersion correction	-0.025915139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.99804	-15.66534	-1.66730
y	-18.79737	17.03614	-1.76123
z	7.70063	-6.44266	1.25797
μ [Debye]			6.94442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5420793	Eh
Final Single Point Energy	-1071.56799444
CPCM Dielectric	-0.04087145	Eh
Nuclear Repulsion	2046.3726685	Eh
Dispersion correction	-0.025915139	Eh

Report data

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