Imiprothrin_RR_CONF184_gas

Title:	Imiprothrin_RR_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411883
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_CONF184_gas
O	0.227141	1.105770	0.305952
O	-0.850990	0.970242	2.268372
O	3.369730	2.346747	-1.063246
O	2.003936	-1.382494	1.172868
N	2.489306	0.694966	0.278637
N	3.683950	-1.049175	-0.371001
C	-2.452097	-1.128967	0.481981
C	-3.295404	0.041387	0.867698
C	-1.938408	0.284371	0.250862
C	-2.794378	-1.905238	-0.766457
C	-1.840425	-1.982397	1.567017
C	-4.532910	0.405595	0.130711
C	-0.836816	0.814264	1.077793
C	-5.015781	1.643343	0.013743
C	-6.291393	1.918989	-0.722596
C	-4.342604	2.844942	0.602482
C	1.449851	1.414720	0.943864
C	3.318220	1.209189	-0.690469
C	2.653272	-0.685953	0.440096
C	4.156628	0.042851	-1.175597
C	4.056488	-2.419891	-0.595315
C	3.696541	-2.883431	-1.933467
C	3.416943	-3.241724	-3.043298
H	-3.322198	0.236872	1.936962
H	-1.917536	0.600379	-0.786126
H	-1.908768	-2.409737	-1.155962
H	-3.541734	-2.671643	-0.549953
H	-3.189751	-1.270872	-1.559816
H	-1.680192	-1.435377	2.493273
H	-2.501326	-2.821923	1.790235
H	-0.877838	-2.387893	1.251147
H	-5.095569	-0.409652	-0.314888
H	-6.125564	2.615179	-1.548680
H	-6.732695	1.011252	-1.132239
H	-7.031061	2.385766	-0.067374
H	-3.424818	2.603368	1.134373
H	-4.099051	3.572942	-0.175703
H	-5.009186	3.354477	1.302750
H	1.660089	2.479272	0.847235
H	1.422888	1.139712	1.996880
H	3.987982	-0.121103	-2.244607
H	5.220445	0.249148	-1.027605
H	3.559926	-3.029667	0.160718
H	5.133159	-2.542609	-0.445425
H	3.159194	-3.569885	-4.021564

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	1.346372
O1	C17	1.413295
O2	C13	1.200837
O3	C18	1.198188
O4	C19	1.201566
N5	C18	1.375024
N5	C17	1.428650
N5	C19	1.399961
N6	C20	1.436426
N6	C19	1.360921
N6	C21	1.438042
C7	C9	1.521452
C7	C11	1.509897
C7	C8	1.493209
C7	C10	1.509421
C8	C12	1.485671
C8	C9	1.510287
C8	H24	1.087317
C9	H25	1.084270
C9	C13	1.475841
C10	H28	1.090027
C10	H26	1.091118
C10	H27	1.092150
C11	H29	1.087592
C11	H30	1.091522
C11	H31	1.091226
C12	C14	1.333741
C12	H32	1.086173
C14	C16	1.497872
C14	C15	1.498453
C15	H35	1.092843
C15	H33	1.092975
C15	H34	1.089285
C16	H36	1.087933
C16	H38	1.092855
C16	H37	1.093103
C17	H39	1.089407
C17	H40	1.088668
C18	C20	1.516121
C20	H42	1.093694
C20	H41	1.094580
C21	H44	1.093959
C21	C22	1.461192
C21	H43	1.090865
C22	C23	1.199281
C23	H45	1.063545

Total SCF energy

	Value	Units
Total Energy	-1071.51867658	Eh
Nuclear Repulsion	1938.99734738	Eh
Electronic Energy	-3010.51602396	Eh
One Electron Energy	-5310.12371246	Eh
Two Electron Energy	2299.60768850	Eh
Potential Energy	-2138.46089426	Eh
Kinetic Energy	1066.94221768	Eh
Virial Ratio	2.00428932
Dispersion correction	-0.021256062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.38499	31.03785	0.65286
y	-2.07723	1.32145	-0.75579
z	-2.52359	1.48401	-1.03958
μ [Debye]			3.66422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51867658	Eh
Final Single Point Energy	-1071.53993264
Nuclear Repulsion	1938.99734738	Eh
Dispersion correction	-0.021256062	Eh

Report data

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