Indoxacarb_CONF358_gas

Title:	Indoxacarb_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346727
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_CONF358_gas
Cl	-4.507245	-4.285334	3.980707
F	-0.473467	6.637853	-1.900952
F	1.113049	7.988386	-2.448345
F	1.048629	7.126252	-0.473501
O	1.440567	-3.674157	-0.581500
O	-1.941431	-4.168253	-1.551829
O	-0.049853	-4.745661	-2.594162
O	2.933699	-0.063181	-1.577305
O	0.810904	1.614537	1.984348
O	1.806276	-0.396934	1.955620
O	1.598089	5.905663	-2.249575
N	0.117342	-1.338781	-0.054761
N	1.269051	-1.341156	-0.754197
N	1.588390	0.841169	0.044762
C	0.067278	-3.778231	-0.380023
C	-0.307985	-4.718914	0.788976
C	-0.473513	-2.450211	0.096908
C	-1.493318	-4.031524	1.418142
C	-1.568512	-2.699078	1.017902
C	-0.626088	-4.282516	-1.653960
C	1.762792	-2.564317	-1.372978
C	-2.393812	-4.537925	2.333844
C	-2.524918	-1.845406	1.537698
C	-3.363147	-3.679604	2.838557
C	-3.435425	-2.345752	2.454329
C	2.016771	-0.193497	-0.810161
C	-2.721756	-4.659224	-2.637491
C	1.570066	2.154688	-0.497037
C	1.423654	0.593359	1.399734
C	2.514188	3.095388	-0.113582
C	0.616989	2.478862	-1.449880
C	2.496915	4.362051	-0.669211
C	0.606620	3.736853	-2.030050
C	1.547177	4.668413	-1.629172
C	0.602803	1.497374	3.384948
C	0.829814	6.892608	-1.767438
H	-0.507004	-5.745281	0.477250
H	0.532211	-4.744458	1.488049
H	2.845731	-2.508836	-1.442357
H	1.353768	-2.657520	-2.384350
H	-2.350697	-5.568188	2.661339
H	-2.567515	-0.809515	1.229006
H	-4.202835	-1.708411	2.870759
H	-2.549385	-5.722405	-2.804052
H	-3.757651	-4.497174	-2.355112
H	-2.504343	-4.119625	-3.559086
H	3.273415	2.834381	0.611056
H	-0.120175	1.741953	-1.740477
H	3.237171	5.096977	-0.384140
H	-0.119487	3.983203	-2.792283
H	0.122463	2.422649	3.690382
H	-0.045829	0.653508	3.620878
H	1.541897	1.379087	3.925521

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	1.726376
F2	C36	1.334641
F3	C36	1.320828
F4	C36	1.332945
O5	C21	1.400718
O5	C15	1.391886
O6	C20	1.324241
O6	C27	1.424297
O7	C20	1.196048
O8	C26	1.202601
O9	C29	1.326665
O9	C35	1.420814
O10	C29	1.198369
O11	C34	1.385020
O11	C36	1.340434
N12	C17	1.267829
N12	N13	1.347461
N13	C26	1.370890
N13	C21	1.456981
N14	C29	1.387262
N14	C26	1.408878
N14	C28	1.420991
C15	C17	1.511144
C15	C16	1.546695
C15	C20	1.535570
C16	C18	1.507770
C16	H37	1.090968
C16	H38	1.093291
C17	C19	1.452304
C18	C22	1.380522
C18	C19	1.393291
C19	C23	1.383350
C21	H40	1.094925
C21	H39	1.086576
C22	H41	1.081921
C22	C24	1.389626
C23	H42	1.081746
C23	C25	1.385490
C24	C25	1.389970
C25	H43	1.080988
C27	H46	1.089850
C27	H45	1.085853
C27	H44	1.089866
C28	C30	1.386838
C28	C31	1.386129
C30	C32	1.383278
C30	H47	1.081504
C31	C33	1.385369
C31	H48	1.082078
C32	H49	1.081370
C32	C34	1.384697
C33	C34	1.383168
C33	H50	1.081166
C35	H51	1.086347
C35	H53	1.090004
C35	H52	1.090182

Total SCF energy

	Value	Units
Total Energy	-2299.35665800	Eh
Nuclear Repulsion	4147.45800146	Eh
Electronic Energy	-6446.81465945	Eh
One Electron Energy	-11408.95911496	Eh
Two Electron Energy	4962.14445551	Eh
Potential Energy	-4591.16599116	Eh
Kinetic Energy	2291.80933317	Eh
Virial Ratio	2.00329317
Dispersion correction	-0.029993350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39226	-1.16002	-1.55228
y	-32.75840	32.09317	-0.66523
z	2.08041	-1.54801	0.53240
μ [Debye]			4.50088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.356658	Eh
Final Single Point Energy	-2299.38665134
Nuclear Repulsion	4147.45800146	Eh
Dispersion correction	-0.029993350	Eh

Report data

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