Imiprothrin_RS_CONF43_gas

Title:	Imiprothrin_RS_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460739
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_CONF43_gas
O	0.934744	0.998699	-0.490558
O	2.405847	2.104656	-1.741769
O	-0.976070	2.490569	1.751636
O	-2.102527	0.088057	-1.953665
N	-1.284618	1.475585	-0.289358
N	-3.148736	0.346833	0.083137
C	3.402646	-0.035024	1.037904
C	2.970720	-1.103828	0.090796
C	3.199097	0.309898	-0.427846
C	4.842204	-0.039377	1.497866
C	2.452813	0.466565	2.098802
C	1.648189	-1.771807	0.197601
C	2.166455	1.225456	-0.955466
C	0.897301	-2.190583	-0.820486
C	-0.385023	-2.930128	-0.591043
C	1.243613	-1.954332	-2.257308
C	-0.079845	1.881260	-0.933182
C	-1.592796	1.771573	1.018418
C	-2.181064	0.559410	-0.850114
C	-2.861520	1.003194	1.328556
C	-4.160453	-0.665405	-0.060745
C	-3.904415	-1.835575	0.776705
C	-3.688062	-2.782908	1.479689
H	3.767868	-1.774757	-0.223816
H	4.119882	0.448424	-0.982920
H	5.171326	0.965821	1.766524
H	4.961913	-0.674785	2.377493
H	5.516717	-0.414117	0.727030
H	1.406167	0.398815	1.819255
H	2.588907	-0.116414	3.012048
H	2.661907	1.508907	2.344237
H	1.304472	-1.980337	1.207013
H	-0.625693	-3.020979	0.467578
H	-1.219661	-2.428519	-1.084943
H	-0.335342	-3.937390	-1.012749
H	2.201147	-1.455135	-2.390935
H	1.279587	-2.897450	-2.808318
H	0.471268	-1.344841	-2.733514
H	0.149322	2.910674	-0.657079
H	-0.215549	1.818058	-2.012365
H	-2.679569	0.294725	2.142970
H	-3.657525	1.684281	1.641668
H	-4.197458	-0.957248	-1.111026
H	-5.139634	-0.246080	0.186875
H	-3.493022	-3.631042	2.091235

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	1.335915
O1	C17	1.415705
O2	C13	1.203567
O3	C18	1.197879
O4	C19	1.202567
N5	C19	1.399085
N5	C17	1.424977
N5	C18	1.375813
N6	C20	1.436792
N6	C19	1.361079
N6	C21	1.438367
C7	C10	1.511261
C7	C11	1.509728
C7	C9	1.519482
C7	C8	1.491950
C8	C12	1.485494
C8	H24	1.088380
C8	C9	1.523078
C9	H25	1.084039
C9	C13	1.477491
C10	H26	1.091293
C10	H28	1.090681
C10	H27	1.091704
C11	H31	1.091071
C11	H29	1.085451
C11	H30	1.091973
C12	H32	1.086526
C12	C14	1.332557
C14	C16	1.496731
C14	C15	1.497974
C15	H34	1.091865
C15	H35	1.093106
C15	H33	1.089428
C16	H38	1.093055
C16	H37	1.092876
C16	H36	1.088083
C17	H40	1.089516
C17	H39	1.090158
C18	C20	1.515339
C20	H41	1.094671
C20	H42	1.093409
C21	H44	1.093592
C21	C22	1.461566
C21	H43	1.090702
C22	C23	1.199348
C23	H45	1.063654

Total SCF energy

	Value	Units
Total Energy	-1071.51342664	Eh
Nuclear Repulsion	2062.60236958	Eh
Electronic Energy	-3134.11579622	Eh
One Electron Energy	-5557.13274234	Eh
Two Electron Energy	2423.01694612	Eh
Potential Energy	-2138.46198633	Eh
Kinetic Energy	1066.94855969	Eh
Virial Ratio	2.00427843
Dispersion correction	-0.026264798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.89335	-14.09213	-1.19878
y	-14.11544	13.13553	-0.97990
z	4.78838	-3.80548	0.98289
μ [Debye]			4.66152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51342664	Eh
Final Single Point Energy	-1071.53969144
Nuclear Repulsion	2062.60236958	Eh
Dispersion correction	-0.026264798	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License