Imiprothrin_RS_CONF122_gas

Title:	Imiprothrin_RS_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418461
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_RS_CONF122_gas
O	0.066466	0.563980	-0.011347
O	1.843769	1.303024	1.110316
O	-2.541659	-0.374153	2.044958
O	-2.315576	2.502833	-1.486832
N	-2.101694	1.174578	0.398745
N	-4.013438	1.150504	-0.712644
C	3.537931	-0.392512	-0.879659
C	3.099701	-1.413827	0.123815
C	2.073189	-0.468521	-0.507543
C	3.866058	-0.904468	-2.263653
C	4.407553	0.770756	-0.467980
C	3.455980	-1.352216	1.551997
C	1.373016	0.558059	0.290567
C	3.840770	-2.382599	2.310554
C	4.165006	-2.178535	3.761267
C	3.991250	-3.799192	1.842734
C	-0.745336	1.476920	0.709544
C	-2.861538	0.243268	1.069842
C	-2.769060	1.702476	-0.715113
C	-4.180604	0.173876	0.326884
C	-4.954286	1.334694	-1.784520
C	-5.145164	0.119760	-2.573173
C	-5.308198	-0.889364	-3.200327
H	3.010371	-2.418170	-0.274750
H	1.431614	-0.935984	-1.245286
H	3.729211	-0.122450	-3.012601
H	4.904993	-1.235673	-2.312234
H	3.237436	-1.749081	-2.549540
H	4.288642	1.599897	-1.167289
H	4.196621	1.148893	0.526390
H	5.454247	0.463162	-0.495091
H	3.396296	-0.381423	2.028197
H	4.038465	-1.141285	4.068063
H	3.523019	-2.795172	4.395817
H	5.194458	-2.472357	3.981739
H	5.014703	-4.147108	2.003167
H	3.344282	-4.465388	2.418846
H	3.760834	-3.946117	0.790170
H	-0.595556	1.370344	1.783618
H	-0.529090	2.503023	0.412770
H	-4.338006	-0.835225	-0.066995
H	-5.010687	0.408155	0.999196
H	-4.585680	2.141195	-2.419829
H	-5.917745	1.661708	-1.382444
H	-5.447916	-1.778350	-3.767146

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	1.340992
O1	C17	1.418508
O2	C13	1.203565
O3	C18	1.197657
O4	C19	1.200737
N5	C17	1.423978
N5	C19	1.401689
N5	C18	1.376616
N6	C19	1.361307
N6	C21	1.438068
N6	C20	1.436094
C7	C9	1.513181
C7	C10	1.511690
C7	C11	1.509607
C7	C8	1.497361
C8	C9	1.531647
C8	C12	1.473239
C8	H24	1.084223
C9	H25	1.083700
C9	C13	1.476851
C10	H27	1.091532
C10	H26	1.091422
C10	H28	1.090994
C11	H31	1.091292
C11	H30	1.084551
C11	H29	1.091168
C12	H32	1.082944
C12	C14	1.336099
C14	C15	1.500446
C14	C16	1.499412
C15	H35	1.093028
C15	H34	1.093180
C15	H33	1.089047
C16	H36	1.092813
C16	H38	1.087460
C16	H37	1.092836
C17	H40	1.089828
C17	H39	1.089691
C18	C20	1.515499
C20	H42	1.093585
C20	H41	1.094624
C21	H43	1.090840
C21	H44	1.094009
C21	C22	1.460983
C22	C23	1.199264
C23	H45	1.063532

Total SCF energy

	Value	Units
Total Energy	-1071.51810159	Eh
Nuclear Repulsion	1897.47013008	Eh
Electronic Energy	-2968.98823168	Eh
One Electron Energy	-5226.99248980	Eh
Two Electron Energy	2258.00425812	Eh
Potential Energy	-2138.44724869	Eh
Kinetic Energy	1066.92914710	Eh
Virial Ratio	2.00430109
Dispersion correction	-0.019597059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.44231	-31.41923	-0.97692
y	-15.36770	14.59230	-0.77539
z	3.01459	-3.65313	-0.63855
μ [Debye]			3.56156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51810159	Eh
Final Single Point Energy	-1071.53769865
Nuclear Repulsion	1897.47013008	Eh
Dispersion correction	-0.019597059	Eh

Report data

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