Indoxacarb_CONF24_gas

Title:	Indoxacarb_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346749
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_CONF24_gas
Cl	-5.140818	1.036359	-1.747667
F	-2.603158	2.654166	0.464438
F	-3.239267	3.407914	2.377357
F	-2.450323	1.411191	2.206125
O	0.620213	-2.729423	1.294772
O	-1.247602	-3.627648	-1.589802
O	-0.138358	-4.910417	-0.133953
O	4.338309	-1.425464	0.884747
O	5.311953	0.371928	-0.951166
O	4.589340	2.386696	-0.282867
O	-1.127368	3.194129	2.038929
N	1.284894	-0.913269	-0.643255
N	2.233940	-1.545726	0.084633
N	3.348772	0.511536	0.107832
C	-0.321219	-2.536810	0.286719
C	-1.687356	-2.041573	0.814467
C	0.107698	-1.383579	-0.594419
C	-2.147942	-1.092634	-0.261921
C	-1.084570	-0.703334	-1.073591
C	-0.536527	-3.841539	-0.494429
C	1.917436	-2.790628	0.761738
C	-3.407496	-0.563215	-0.455419
C	-1.254727	0.232987	-2.077957
C	-3.575658	0.359788	-1.479309
C	-2.517890	0.762821	-2.285661
C	3.397338	-0.872260	0.382940
C	-1.575330	-4.766728	-2.380859
C	2.244706	1.254815	0.607001
C	4.462923	1.197693	-0.363629
C	1.586241	2.179549	-0.192076
C	1.789373	1.006898	1.892752
C	0.461552	2.828583	0.279786
C	0.646149	1.633555	2.362664
C	-0.011485	2.534205	1.548324
C	6.529817	0.939417	-1.410492
C	-2.330557	2.668676	1.768965
H	-2.391978	-2.846822	1.026610
H	-1.517178	-1.498324	1.747942
H	2.613577	-2.932860	1.583506
H	2.027928	-3.627670	0.065636
H	-4.242946	-0.845906	0.170985
H	-0.421586	0.537944	-2.696466
H	-2.686894	1.487647	-3.069513
H	-2.167934	-4.391452	-3.209654
H	-0.679219	-5.255515	-2.762721
H	-2.157085	-5.492696	-1.813327
H	1.937302	2.377167	-1.194434
H	2.320493	0.318091	2.537409
H	-0.048100	3.553439	-0.339565
H	0.287161	1.438820	3.363987
H	6.357819	1.692970	-2.179090
H	7.093925	1.390877	-0.594611
H	7.099162	0.114821	-1.829124

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	1.726120
F2	C36	1.332784
F3	C36	1.319988
F4	C36	1.336683
O5	C21	1.403802
O5	C15	1.392683
O6	C20	1.323336
O6	C27	1.425019
O7	C20	1.196236
O8	C26	1.201362
O9	C35	1.419936
O9	C29	1.322097
O10	C29	1.198429
O11	C36	1.340390
O11	C34	1.386141
N12	N13	1.352964
N12	C17	1.268608
N13	C21	1.452042
N13	C26	1.376967
N14	C26	1.411713
N14	C29	1.390834
N14	C28	1.421476
C15	C16	1.545997
C15	C20	1.535861
C15	C17	1.513379
C16	C18	1.507062
C16	H38	1.093369
C16	H37	1.090836
C17	C19	1.453906
C18	C19	1.393242
C18	C22	1.379928
C19	C23	1.383619
C21	H39	1.086345
C21	H40	1.094260
C22	C24	1.388727
C22	H41	1.081792
C23	C25	1.385441
C23	H42	1.081516
C24	C25	1.389789
C25	H43	1.080907
C27	H44	1.085777
C27	H46	1.089753
C27	H45	1.089838
C28	C31	1.386343
C28	C30	1.388248
C30	C32	1.381602
C30	H47	1.080286
C31	C33	1.385813
C31	H48	1.082648
C32	H49	1.081091
C32	C34	1.385500
C33	C34	1.380870
C33	H50	1.081407
C35	H51	1.090031
C35	H52	1.089815
C35	H53	1.085986

Total SCF energy

	Value	Units
Total Energy	-2299.35332459	Eh
Nuclear Repulsion	4490.42792102	Eh
Electronic Energy	-6789.78124561	Eh
One Electron Energy	-12094.89087244	Eh
Two Electron Energy	5305.10962683	Eh
Potential Energy	-4591.17425855	Eh
Kinetic Energy	2291.82093396	Eh
Virial Ratio	2.00328664
Dispersion correction	-0.036045829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.40313	-27.90594	-0.50281
y	-21.39511	20.54147	-0.85364
z	-11.16859	9.94112	-1.22748
μ [Debye]			4.00946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35332459	Eh
Final Single Point Energy	-2299.38937042
Nuclear Repulsion	4490.42792102	Eh
Dispersion correction	-0.036045829	Eh

Report data

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