Imiprothrin_RR_CONF159_gas

Title:	Imiprothrin_RR_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460471
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_CONF159_gas
O	-0.157559	-0.374062	-0.792662
O	-1.392338	0.958617	-2.109990
O	2.052012	1.954374	-0.748190
O	2.757823	-2.540051	-1.023331
N	2.124801	-0.313049	-1.119774
N	4.040150	-0.836742	-0.149138
C	-2.358240	1.883929	0.771056
C	-3.436690	1.181854	0.015363
C	-2.080188	0.528840	0.137916
C	-2.406584	1.892870	2.279954
C	-1.744201	3.131360	0.184311
C	-4.621430	0.593524	0.691383
C	-1.211428	0.423403	-1.050467
C	-5.234838	-0.533697	0.328216
C	-6.446891	-1.030528	1.056663
C	-4.784483	-1.382482	-0.821419
C	0.861562	-0.471267	-1.768015
C	2.588961	0.888365	-0.640192
C	2.962664	-1.382371	-0.776374
C	3.906545	0.580574	0.043475
C	5.069280	-1.628005	0.469888
C	5.016342	-1.565968	1.928751
C	4.974352	-1.486656	3.124546
H	-3.628646	1.593526	-0.972860
H	-1.991668	-0.294471	0.838001
H	-3.019499	2.721896	2.640304
H	-2.820131	0.971896	2.690841
H	-1.404800	2.021203	2.692899
H	-1.793895	3.154971	-0.901805
H	-2.272168	4.010677	0.558082
H	-0.695106	3.225037	0.470732
H	-5.031293	1.155144	1.526154
H	-6.282360	-2.034751	1.455168
H	-6.721965	-0.380742	1.886657
H	-7.306792	-1.099836	0.385820
H	-4.510064	-2.384441	-0.481501
H	-5.595407	-1.512323	-1.542242
H	-3.933887	-0.962435	-1.353209
H	0.837159	-1.459941	-2.224081
H	0.741236	0.292038	-2.535117
H	4.718515	1.148496	-0.419983
H	3.859740	0.857814	1.101054
H	6.052689	-1.293914	0.126070
H	4.948160	-2.658320	0.132680
H	4.927456	-1.430840	4.185521

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	1.346497
O1	C17	1.413991
O2	C13	1.200738
O3	C18	1.198479
O4	C19	1.201320
N5	C18	1.374350
N5	C17	1.428643
N5	C19	1.401209
N6	C19	1.360923
N6	C21	1.438193
N6	C20	1.436570
C7	C10	1.509699
C7	C8	1.492326
C7	C11	1.509105
C7	C9	1.521330
C8	C12	1.485511
C8	H24	1.087615
C8	C9	1.510478
C9	H25	1.084341
C9	C13	1.475844
C10	H28	1.091130
C10	H27	1.089974
C10	H26	1.092154
C11	H30	1.091628
C11	H29	1.087509
C11	H31	1.091519
C12	H32	1.086392
C12	C14	1.333712
C14	C15	1.498849
C14	C16	1.498304
C15	H33	1.092859
C15	H34	1.089393
C15	H35	1.092824
C16	H36	1.093056
C16	H37	1.092722
C16	H38	1.087545
C17	H39	1.089067
C17	H40	1.088833
C18	C20	1.515969
C20	H41	1.093903
C20	H42	1.094315
C21	H43	1.094039
C21	C22	1.461141
C21	H44	1.090838
C22	C23	1.199158
C23	H45	1.063477

Total SCF energy

	Value	Units
Total Energy	-1071.51874054	Eh
Nuclear Repulsion	1923.71522921	Eh
Electronic Energy	-2995.23396974	Eh
One Electron Energy	-5279.53945354	Eh
Two Electron Energy	2284.30548380	Eh
Potential Energy	-2138.45932912	Eh
Kinetic Energy	1066.94058858	Eh
Virial Ratio	2.00429092
Dispersion correction	-0.021019821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.92208	29.83819	0.91611
y	4.69590	-4.82565	-0.12975
z	10.22845	-9.19754	1.03092
μ [Debye]			3.52100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51874054	Eh
Final Single Point Energy	-1071.53976036
Nuclear Repulsion	1923.71522921	Eh
Dispersion correction	-0.021019821	Eh

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