Indoxacarb_CONF225_gas

Title:	Indoxacarb_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346752
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_CONF225_gas
Cl	-5.891947	-3.684418	1.404636
F	0.933726	8.162097	0.828716
F	0.071496	6.462336	1.825029
F	-0.282239	6.758310	-0.268806
O	1.554610	-2.956840	1.719397
O	-0.172404	-4.556120	-0.940073
O	1.880030	-4.950821	-0.141211
O	3.532602	0.119408	-0.045942
O	1.141998	-0.795712	-2.458686
O	-0.119734	1.060024	-2.548995
O	1.768607	6.225673	0.404461
N	0.315340	-1.103681	0.148121
N	1.656995	-1.080977	0.284408
N	1.590400	0.856305	-1.038947
C	0.434548	-3.388363	1.007033
C	-0.638310	-4.040194	1.910523
C	-0.276805	-2.181062	0.456536
C	-1.933486	-3.487672	1.371621
C	-1.708335	-2.382291	0.554644
C	0.828438	-4.383853	-0.089180
C	2.407331	-2.148985	0.963568
C	-3.221775	-3.903944	1.644317
C	-2.758766	-1.659958	0.011843
C	-4.271192	-3.186030	1.084052
C	-4.053310	-2.072499	0.278541
C	2.360193	-0.039299	-0.258451
C	0.013884	-5.520812	-1.971253
C	1.615688	2.225404	-0.681308
C	0.764463	0.417770	-2.058996
C	1.795784	3.210337	-1.643058
C	1.473086	2.584557	0.651470
C	1.808582	4.543339	-1.275077
C	1.523606	3.915042	1.031259
C	1.677335	4.886747	0.058976
C	0.294084	-1.441675	-3.394012
C	0.634798	6.882521	0.689357
H	-0.598008	-5.130424	1.917937
H	-0.475544	-3.703706	2.937776
H	3.109371	-1.693260	1.658749
H	2.973317	-2.722896	0.223095
H	-3.420454	-4.758281	2.277659
H	-2.571837	-0.794336	-0.610880
H	-4.895830	-1.536830	-0.135782
H	0.179569	-6.516356	-1.559736
H	-0.902990	-5.515477	-2.553030
H	0.857509	-5.261970	-2.611231
H	1.923188	2.943627	-2.682367
H	1.316362	1.824810	1.406128
H	1.945678	5.314828	-2.020460
H	1.441363	4.182881	2.075019
H	0.758459	-2.402593	-3.600035
H	-0.703394	-1.603585	-2.983055
H	0.208591	-0.874733	-4.320742

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	1.725692
F2	C36	1.321398
F3	C36	1.335521
F4	C36	1.332089
O5	C21	1.396796
O5	C15	1.395784
O6	C27	1.424312
O6	C20	1.324907
O7	C20	1.195828
O8	C26	1.202036
O9	C29	1.332225
O9	C35	1.418119
O10	C29	1.197662
O11	C36	1.340947
O11	C34	1.385790
N12	C17	1.267480
N12	N13	1.348750
N13	C21	1.471361
N13	C26	1.369042
N14	C28	1.415266
N14	C26	1.415578
N14	C29	1.383830
C15	C16	1.546675
C15	C17	1.505538
C15	C20	1.532264
C16	C18	1.507706
C16	H38	1.093145
C16	H37	1.091000
C17	C19	1.448929
C18	C19	1.392843
C18	C22	1.381063
C19	C23	1.385570
C21	H40	1.094538
C21	H39	1.088036
C22	H41	1.081891
C22	C24	1.389451
C23	C25	1.384616
C23	H42	1.082602
C24	C25	1.391500
C25	H43	1.080946
C27	H44	1.089911
C27	H45	1.085887
C27	H46	1.090080
C28	C30	1.388341
C28	C31	1.387668
C30	C32	1.382920
C30	H47	1.080523
C31	C33	1.384551
C31	H48	1.082260
C32	H49	1.081474
C32	C34	1.383782
C33	H50	1.080711
C33	C34	1.383177
C35	H53	1.089753
C35	H52	1.090900
C35	H51	1.086947

Total SCF energy

	Value	Units
Total Energy	-2299.35555703	Eh
Nuclear Repulsion	4199.85332720	Eh
Electronic Energy	-6499.20888423	Eh
One Electron Energy	-11513.11028246	Eh
Two Electron Energy	5013.90139823	Eh
Potential Energy	-4591.15238499	Eh
Kinetic Energy	2291.79682796	Eh
Virial Ratio	2.00329817
Dispersion correction	-0.031846837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.59894	-9.48814	-0.88920
y	-41.47792	39.07823	-2.39969
z	-14.44411	13.92923	-0.51489
μ [Debye]			6.63516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35555703	Eh
Final Single Point Energy	-2299.38740387
Nuclear Repulsion	4199.8533272	Eh
Dispersion correction	-0.031846837	Eh

Report data

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