Indoxacarb_CONF402_gas

Title:	Indoxacarb_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346719
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_CONF402_gas
Cl	-4.615839	-3.099595	4.232725
F	-1.704611	3.493226	-3.191507
F	-1.518492	5.600451	-3.617930
F	-2.067397	4.942894	-1.649832
O	0.617769	-3.311230	-1.245936
O	-0.336532	-0.893656	-1.850205
O	-2.374502	-1.717900	-1.436697
O	3.518046	-0.853235	-1.602518
O	3.802150	-0.479665	1.725952
O	2.877855	1.535076	2.111331
O	0.007972	4.684001	-2.417382
N	1.128293	-1.429117	0.874711
N	1.956009	-1.677843	-0.192000
N	2.707723	0.509219	0.078386
C	-0.428342	-2.804585	-0.471714
C	-1.421583	-3.834394	0.081268
C	0.025831	-2.053306	0.766200
C	-1.903606	-3.175016	1.345592
C	-1.030472	-2.166400	1.751517
C	-1.184332	-1.751514	-1.316430
C	1.894257	-3.003155	-0.748483
C	-3.017648	-3.476789	2.104964
C	-1.236708	-1.460091	2.926964
C	-3.227685	-2.753981	3.271048
C	-2.350153	-1.757170	3.690785
C	2.808179	-0.715195	-0.644248
C	-0.882586	0.171796	-2.624911
C	1.995861	1.566736	-0.542875
C	3.101909	0.601953	1.392480
C	2.484476	2.131719	-1.712303
C	0.804647	2.029645	0.000353
C	1.779582	3.146048	-2.339402
C	0.113587	3.068006	-0.601160
C	0.605549	3.614426	-1.776353
C	4.194423	-0.581771	3.085901
C	-1.298985	4.669203	-2.708688
H	-2.222040	-4.077421	-0.615264
H	-0.886945	-4.758797	0.317628
H	2.168561	-3.707840	0.047479
H	2.602401	-3.083539	-1.567729
H	-3.713129	-4.249144	1.805646
H	-0.546619	-0.685706	3.235183
H	-2.548999	-1.217960	4.606148
H	-1.582381	0.768574	-2.041967
H	-0.037352	0.786695	-2.918789
H	-1.389990	-0.209020	-3.511009
H	3.413674	1.776141	-2.134275
H	0.417932	1.588028	0.907323
H	2.153123	3.591626	-3.251519
H	-0.789399	3.439483	-0.138767
H	4.752024	-1.510834	3.165246
H	4.830665	0.250371	3.385557
H	3.329014	-0.622000	3.747773

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	1.723729
F2	C36	1.334379
F3	C36	1.319897
F4	C36	1.336615
O5	C21	1.404205
O5	C15	1.396588
O6	C27	1.426020
O6	C20	1.318939
O7	C20	1.196703
O8	C26	1.200520
O9	C35	1.419072
O9	C29	1.330954
O10	C29	1.199027
O11	C34	1.382753
O11	C36	1.339110
N12	C17	1.271538
N12	N13	1.372899
N13	C21	1.438728
N13	C26	1.362869
N14	C28	1.418117
N14	C29	1.375073
N14	C26	1.425300
C15	C20	1.547264
C15	C16	1.533892
C15	C17	1.517605
C16	C18	1.505205
C16	H37	1.088554
C16	H38	1.093721
C17	C19	1.448936
C18	C22	1.381594
C18	C19	1.394433
C19	C23	1.386752
C21	H39	1.097898
C21	H40	1.085861
C22	H41	1.081581
C22	C24	1.387919
C23	H42	1.082079
C23	C25	1.382548
C24	C25	1.392793
C25	H43	1.080822
C27	H44	1.088890
C27	H45	1.085765
C27	H46	1.089793
C28	C31	1.388658
C28	C30	1.387628
C30	H47	1.080697
C30	C32	1.385277
C31	H48	1.080356
C31	C33	1.384765
C32	H49	1.081679
C32	C34	1.383747
C33	C34	1.386247
C33	H50	1.080364
C35	H52	1.089522
C35	H51	1.086450
C35	H53	1.090241

Total SCF energy

	Value	Units
Total Energy	-2299.35271261	Eh
Nuclear Repulsion	4360.10865072	Eh
Electronic Energy	-6659.46136333	Eh
One Electron Energy	-11833.65173076	Eh
Two Electron Energy	5174.19036743	Eh
Potential Energy	-4591.15520082	Eh
Kinetic Energy	2291.80248821	Eh
Virial Ratio	2.00329445
Dispersion correction	-0.034809313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06579	-20.84334	0.22245
y	-19.81658	18.46071	-1.35587
z	7.07011	-6.42581	0.64430
μ [Debye]			3.85733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35271261	Eh
Final Single Point Energy	-2299.38752192
Nuclear Repulsion	4360.10865072	Eh
Dispersion correction	-0.034809313	Eh

Report data

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