Indoxacarb_CONF280_gas

Title:	Indoxacarb_CONF280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346739
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_CONF280_gas
Cl	-3.855093	-4.673102	4.618050
F	1.073406	8.152285	-2.718434
F	1.448404	6.263866	-3.687698
F	2.766911	6.953328	-2.146231
O	1.211146	-3.438605	-0.789838
O	-2.284731	-3.860028	-1.256717
O	-0.593204	-4.354172	-2.634211
O	2.343955	0.291922	-1.845863
O	1.901869	-0.243834	1.748543
O	0.552875	1.504205	2.158294
O	0.693980	6.360151	-1.596131
N	-0.032316	-1.203480	0.150909
N	0.955691	-1.104366	-0.757417
N	1.314942	1.078062	0.042893
C	-0.113540	-3.597721	-0.387363
C	-0.289802	-4.674806	0.708498
C	-0.567845	-2.341619	0.316293
C	-1.335639	-4.077998	1.615939
C	-1.467715	-2.708153	1.395806
C	-1.005850	-3.973037	-1.578468
C	1.392517	-2.263911	-1.530631
C	-2.063749	-4.700559	2.610185
C	-2.301877	-1.931033	2.182091
C	-2.918399	-3.919706	3.379271
C	-3.037543	-2.548613	3.180830
C	1.613126	0.094661	-0.910381
C	-3.239330	-4.262772	-2.234716
C	1.190563	2.420626	-0.401759
C	1.176775	0.814338	1.406351
C	1.958106	3.422289	0.174318
C	0.286899	2.738505	-1.404602
C	1.810970	4.737231	-0.231258
C	0.154374	4.047196	-1.836728
C	0.909329	5.039274	-1.236933
C	1.684372	-0.761159	3.053393
C	1.488945	6.912779	-2.524206
H	-0.555867	-5.657185	0.315598
H	0.659896	-4.784277	1.239202
H	2.455401	-2.166011	-1.735760
H	0.857323	-2.300456	-2.484604
H	-1.976146	-5.762616	2.797359
H	-2.383727	-0.864783	2.016937
H	-3.707205	-1.972185	3.803520
H	-4.213282	-4.098434	-1.783873
H	-3.150868	-3.669948	-3.144637
H	-3.126804	-5.316591	-2.488841
H	2.673164	3.181657	0.949039
H	-0.326385	1.964838	-1.847184
H	2.389035	5.519615	0.240414
H	-0.557284	4.297918	-2.611247
H	0.650289	-1.083355	3.184114
H	2.343325	-1.620033	3.145907
H	1.929419	-0.029490	3.822782

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	1.726144
F2	C36	1.321655
F3	C36	1.332834
F4	C36	1.333307
O5	C21	1.400563
O5	C15	1.393591
O6	C20	1.323568
O6	C27	1.424761
O7	C20	1.195882
O8	C26	1.203391
O9	C29	1.327624
O9	C35	1.420410
O10	C29	1.196071
O11	C34	1.385682
O11	C36	1.341153
N12	C17	1.268662
N12	N13	1.345748
N13	C26	1.375967
N13	C21	1.460555
N14	C29	1.395585
N14	C28	1.419741
N14	C26	1.401686
C15	C17	1.509741
C15	C20	1.534865
C15	C16	1.546639
C16	H37	1.090976
C16	C18	1.507781
C16	H38	1.093415
C17	C19	1.452399
C18	C22	1.380671
C18	C19	1.393692
C19	C23	1.384914
C21	H40	1.094455
C21	H39	1.086915
C22	H41	1.081977
C22	C24	1.389839
C23	H42	1.082065
C23	C25	1.385673
C24	C25	1.390493
C25	H43	1.080953
C27	H45	1.089597
C27	H44	1.085748
C27	H46	1.089851
C28	C30	1.387197
C28	C31	1.386849
C30	H47	1.081390
C30	C32	1.383912
C31	C33	1.384546
C31	H48	1.081923
C32	H49	1.081091
C32	C34	1.384041
C33	H50	1.081295
C33	C34	1.383449
C35	H51	1.090975
C35	H53	1.089655
C35	H52	1.086482

Total SCF energy

	Value	Units
Total Energy	-2299.35662940	Eh
Nuclear Repulsion	4156.12986724	Eh
Electronic Energy	-6455.48649664	Eh
One Electron Energy	-11425.87899678	Eh
Two Electron Energy	4970.39250014	Eh
Potential Energy	-4591.14212037	Eh
Kinetic Energy	2291.78549097	Eh
Virial Ratio	2.00330360
Dispersion correction	-0.031185012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.19016	4.05431	-1.13585
y	-36.44778	34.36849	-2.07929
z	6.73540	-5.94778	0.78762
μ [Debye]			6.34633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3566294	Eh
Final Single Point Energy	-2299.38781441
Nuclear Repulsion	4156.12986724	Eh
Dispersion correction	-0.031185012	Eh

Report data

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