Indoxacarb_CONF297_gas

Title:	Indoxacarb_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346738
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_CONF297_gas
Cl	-5.751658	-4.270787	2.344905
F	2.002082	7.209690	-1.392479
F	2.003105	8.362751	0.424294
F	0.266117	7.217869	-0.135387
O	1.570199	-3.232563	1.233545
O	1.511950	-4.943581	-0.815466
O	-0.440240	-4.114054	-1.526322
O	3.139440	0.115494	-0.391610
O	0.109239	-0.482043	-2.272584
O	-1.001764	1.401317	-1.760055
O	2.114821	6.221060	0.595918
N	0.022697	-1.158061	0.358039
N	1.358261	-1.135574	0.152660
N	1.053189	0.958798	-0.857498
C	0.324841	-3.553040	0.684992
C	-0.517579	-4.454087	1.615211
C	-0.490488	-2.293863	0.586041
C	-1.898063	-3.856547	1.517616
C	-1.860095	-2.583638	0.952694
C	0.414689	-4.216400	-0.692751
C	2.248825	-2.252126	0.510426
C	-3.093549	-4.391876	1.956294
C	-3.008116	-1.817042	0.827715
C	-4.242318	-3.624317	1.815095
C	-4.210623	-2.348170	1.260604
C	1.941127	-0.018699	-0.380055
C	1.695093	-5.626399	-2.052960
C	1.315276	2.314739	-0.508998
C	-0.060828	0.671346	-1.637054
C	0.496899	2.955016	0.409790
C	2.393323	2.981915	-1.070103
C	0.745484	4.271294	0.759496
C	2.656685	4.294043	-0.712419
C	1.825714	4.926675	0.194740
C	-1.023069	-1.002630	-2.958126
C	1.598931	7.229814	-0.122279
H	-0.480394	-5.511103	1.348077
H	-0.128353	-4.363693	2.632906
H	3.044835	-1.880974	1.153537
H	2.703761	-2.652779	-0.403346
H	-3.145460	-5.377702	2.398909
H	-2.967376	-0.827011	0.392053
H	-5.126003	-1.781010	1.167046
H	0.890916	-6.337976	-2.239149
H	1.746159	-4.927668	-2.887792
H	2.638614	-6.156207	-1.963318
H	-0.335140	2.423281	0.849086
H	3.031180	2.476053	-1.780001
H	0.116379	4.776630	1.479190
H	3.507525	4.813814	-1.130365
H	-1.843383	-1.204628	-2.269482
H	-1.365546	-0.321391	-3.735989
H	-0.698011	-1.938748	-3.400331

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	1.725320
F2	C36	1.332795
F3	C36	1.321229
F4	C36	1.332932
O5	C15	1.398046
O5	C21	1.394522
O6	C27	1.425192
O6	C20	1.322056
O7	C20	1.198424
O8	C26	1.205859
O9	C29	1.327828
O9	C35	1.422357
O10	C29	1.197225
O11	C36	1.341467
O11	C34	1.385626
N12	C17	1.267040
N12	N13	1.351450
N13	C21	1.472341
N13	C26	1.367819
N14	C28	1.424331
N14	C26	1.404239
N14	C29	1.389737
C15	C20	1.531762
C15	C17	1.503356
C15	C16	1.544948
C16	C18	1.507420
C16	H38	1.093330
C16	H37	1.090883
C17	C19	1.447145
C18	C22	1.381377
C18	C19	1.393153
C19	C23	1.386089
C21	H40	1.096571
C21	H39	1.088567
C22	H41	1.081876
C22	C24	1.388796
C23	H42	1.082415
C23	C25	1.384021
C24	C25	1.391767
C25	H43	1.080900
C27	H45	1.089852
C27	H46	1.085801
C27	H44	1.089821
C28	C31	1.386416
C28	C30	1.387035
C30	C32	1.384441
C30	H47	1.080746
C31	C33	1.385272
C31	H48	1.080145
C32	C34	1.383969
C32	H49	1.081248
C33	H50	1.081096
C33	C34	1.383356
C35	H52	1.089242
C35	H51	1.089931
C35	H53	1.085138

Total SCF energy

	Value	Units
Total Energy	-2299.35574094	Eh
Nuclear Repulsion	4171.24234484	Eh
Electronic Energy	-6470.59808577	Eh
One Electron Energy	-11456.50878039	Eh
Two Electron Energy	4985.91069462	Eh
Potential Energy	-4591.16519007	Eh
Kinetic Energy	2291.80944913	Eh
Virial Ratio	2.00329272
Dispersion correction	-0.031769512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.55241	-5.40985	0.14256
y	-42.57694	39.75869	-2.81825
z	-10.19184	10.13118	-0.06066
μ [Debye]			7.17424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35574094	Eh
Final Single Point Energy	-2299.38751045
Nuclear Repulsion	4171.24234484	Eh
Dispersion correction	-0.031769512	Eh

Report data

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