Indoxacarb_CONF118_gas

Title:	Indoxacarb_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346766
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClF3N3O7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Indoxacarb_CONF118_gas
Cl	-4.003475	-4.659703	4.417350
F	0.774735	7.748651	-3.149555
F	0.304975	5.710706	-3.677296
F	2.341733	6.282428	-3.322983
O	1.332426	-3.415975	-0.715353
O	-2.148174	-3.670071	-1.377876
O	-0.406260	-4.154797	-2.694132
O	2.704874	0.291253	-1.503640
O	1.965864	-0.277070	2.026626
O	0.662296	1.522239	2.365506
O	0.920697	6.256468	-1.609332
N	0.130349	-1.170850	0.261184
N	1.175721	-1.076870	-0.581308
N	1.533023	1.071031	0.303469
C	-0.016817	-3.534999	-0.388364
C	-0.292099	-4.649794	0.647883
C	-0.456875	-2.291943	0.347043
C	-1.352019	-4.047177	1.534581
C	-1.420889	-2.665508	1.367209
C	-0.859043	-3.815174	-1.640651
C	1.603075	-2.216989	-1.386856
C	-2.142261	-4.678517	2.474336
C	-2.252934	-1.887344	2.154754
C	-2.994098	-3.895351	3.243874
C	-3.051390	-2.513415	3.098495
C	1.886665	0.098149	-0.642283
C	-3.062931	-3.964806	-2.429816
C	1.382679	2.407000	-0.168263
C	1.305326	0.811389	1.648662
C	0.118415	2.886387	-0.473924
C	2.496513	3.212568	-0.337367
C	-0.033599	4.169461	-0.970804
C	2.353356	4.499078	-0.831502
C	1.088358	4.959668	-1.151621
C	1.658671	-0.783180	3.317338
C	1.085029	6.484890	-2.921386
H	-0.582218	-5.600707	0.198939
H	0.625777	-4.825445	1.215422
H	2.678396	-2.157475	-1.532763
H	1.117457	-2.182664	-2.367002
H	-2.102361	-5.749683	2.621205
H	-2.283509	-0.812429	2.033787
H	-3.720148	-1.934971	3.720352
H	-2.908776	-3.307602	-3.285195
H	-2.970534	-4.999324	-2.759632
H	-4.053058	-3.800623	-2.015557
H	-0.744512	2.251908	-0.325218
H	3.477352	2.831489	-0.090639
H	-1.014888	4.557163	-1.207937
H	3.217771	5.136150	-0.956151
H	2.281182	-1.664236	3.446790
H	1.886209	-0.058788	4.098939
H	0.608412	-1.069401	3.390665

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.726303
F2	C36	1.321149
F3	C36	1.333883
F4	C36	1.334757
O5	C21	1.400619
O5	C15	1.393393
O6	C20	1.323618
O6	C27	1.424860
O7	C20	1.195901
O8	C26	1.203616
O9	C29	1.328123
O9	C35	1.420018
O10	C29	1.196938
O11	C34	1.385388
O11	C36	1.341889
N12	C17	1.268485
N12	N13	1.345893
N13	C26	1.374711
N13	C21	1.459935
N14	C29	1.388814
N14	C28	1.424762
N14	C26	1.402144
C15	C17	1.509855
C15	C20	1.534948
C15	C16	1.546724
C16	H37	1.090851
C16	C18	1.507584
C16	H38	1.093366
C17	C19	1.452451
C18	C22	1.380656
C18	C19	1.393473
C19	C23	1.384942
C21	H40	1.094390
C21	H39	1.086805
C22	H41	1.081924
C22	C24	1.389663
C23	H42	1.082132
C23	C25	1.385693
C24	C25	1.390742
C25	H43	1.080991
C27	H46	1.085780
C27	H45	1.089745
C27	H44	1.089658
C28	C31	1.384977
C28	C30	1.386219
C30	C32	1.384297
C30	H47	1.081351
C31	C33	1.385558
C31	H48	1.080806
C32	H49	1.081422
C32	C34	1.384164
C33	C34	1.383777
C33	H50	1.081023
C35	H52	1.089687
C35	H53	1.091029
C35	H51	1.086525

Total SCF energy

	Value	Units
Total Energy	-2299.35662408	Eh
Nuclear Repulsion	4170.14491101	Eh
Electronic Energy	-6469.50153508	Eh
One Electron Energy	-11454.04055148	Eh
Two Electron Energy	4984.53901640	Eh
Potential Energy	-4591.15490461	Eh
Kinetic Energy	2291.79828053	Eh
Virial Ratio	2.00329800
Dispersion correction	-0.031170095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99118	0.88517	-1.10601
y	-33.52663	31.60728	-1.91935
z	9.41634	-8.72154	0.69481
μ [Debye]			5.90109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35662408	Eh
Final Single Point Energy	-2299.38779417
Nuclear Repulsion	4170.14491101	Eh
Dispersion correction	-0.031170095	Eh

Report data

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