Indoxacarb_CONF414_gas

Title:	Indoxacarb_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346714
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_CONF414_gas
Cl	-4.650252	-2.902195	4.198450
F	-2.264667	3.733323	-2.020329
F	-0.990404	3.642672	-3.740437
F	-1.837096	5.528530	-3.131338
O	0.544634	-3.142107	-1.319687
O	-0.373560	-0.700262	-1.859500
O	-2.419675	-1.494120	-1.429346
O	3.596332	-0.785066	-1.556411
O	3.939407	-0.544143	1.700986
O	3.124594	1.490206	2.213231
O	-0.262346	4.700737	-1.922643
N	1.128313	-1.337325	0.845575
N	1.938431	-1.574481	-0.235785
N	2.800294	0.550939	0.157427
C	-0.480046	-2.635249	-0.517307
C	-1.487127	-3.656987	0.025981
C	0.006823	-1.925393	0.731742
C	-1.946434	-3.008306	1.304336
C	-1.044505	-2.030840	1.723712
C	-1.228512	-1.551109	-1.327707
C	1.835123	-2.880560	-0.833060
C	-3.066558	-3.291294	2.061812
C	-1.227457	-1.339547	2.911732
C	-3.253444	-2.581903	3.239992
C	-2.347170	-1.617485	3.673758
C	2.859476	-0.646041	-0.619639
C	-0.915681	0.379938	-2.616078
C	2.015497	1.612067	-0.358204
C	3.270687	0.578846	1.447906
C	0.864454	2.025782	0.301701
C	2.392625	2.223617	-1.545982
C	0.098138	3.054016	-0.217584
C	1.615271	3.237955	-2.082930
C	0.477752	3.645396	-1.410820
C	4.444660	-0.696923	3.018510
C	-1.318659	4.399574	-2.689436
H	-2.297404	-3.873667	-0.667806
H	-0.967285	-4.594394	0.243336
H	2.104060	-3.616588	-0.063902
H	2.529063	-2.951827	-1.665253
H	-3.784741	-4.038070	1.751465
H	-0.514873	-0.590656	3.231517
H	-2.528908	-1.087803	4.598201
H	-1.460715	0.014856	-3.486285
H	-1.581958	0.992648	-2.011132
H	-0.064332	0.971888	-2.936268
H	0.568642	1.547422	1.223617
H	3.294645	1.905136	-2.049540
H	-0.783928	3.394216	0.307127
H	1.908884	3.724142	-3.003254
H	3.641731	-0.702020	3.755697
H	4.952838	-1.657019	3.031327
H	5.152286	0.091936	3.272009

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	1.724036
F2	C36	1.336610
F3	C36	1.336134
F4	C36	1.318558
O5	C21	1.403772
O5	C15	1.396670
O6	C27	1.425881
O6	C20	1.318214
O7	C20	1.196849
O8	C26	1.199928
O9	C35	1.419328
O9	C29	1.331293
O10	C29	1.199017
O11	C36	1.339577
O11	C34	1.386886
N12	C17	1.271425
N12	N13	1.371814
N13	C21	1.439879
N13	C26	1.362963
N14	C29	1.373821
N14	C28	1.416960
N14	C26	1.428319
C15	C20	1.546709
C15	C16	1.534054
C15	C17	1.516925
C16	C18	1.505304
C16	H37	1.088503
C16	H38	1.093714
C17	C19	1.449281
C18	C22	1.381496
C18	C19	1.394558
C19	C23	1.386632
C21	H39	1.098029
C21	H40	1.085899
C22	H41	1.081562
C22	C24	1.387901
C23	H42	1.082070
C23	C25	1.382639
C24	C25	1.392691
C25	H43	1.080827
C27	H46	1.085229
C27	H45	1.088714
C27	H44	1.089774
C28	C31	1.388177
C28	C30	1.389797
C30	C32	1.383533
C30	H47	1.079936
C31	H48	1.081037
C31	C33	1.386172
C32	C34	1.384792
C32	H49	1.081248
C33	C34	1.382639
C33	H50	1.081472
C35	H53	1.089631
C35	H52	1.086367
C35	H51	1.090030

Total SCF energy

	Value	Units
Total Energy	-2299.35329654	Eh
Nuclear Repulsion	4389.35424164	Eh
Electronic Energy	-6688.70753818	Eh
One Electron Energy	-11892.13021107	Eh
Two Electron Energy	5203.42267290	Eh
Potential Energy	-4591.16698134	Eh
Kinetic Energy	2291.81368480	Eh
Virial Ratio	2.00328980
Dispersion correction	-0.035437785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.10455	-20.91629	0.18825
y	-18.14187	16.81929	-1.32258
z	7.63989	-7.01327	0.62662
μ [Debye]			3.75061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35329654	Eh
Final Single Point Energy	-2299.38873432
Nuclear Repulsion	4389.35424164	Eh
Dispersion correction	-0.035437785	Eh

Report data

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