Indoxacarb_CONF413_gas

Title:	Indoxacarb_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346715
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_CONF413_gas
Cl	-4.638353	-2.852075	4.211731
F	-2.304463	3.697268	-1.995045
F	-1.017940	3.575443	-3.703459
F	-1.877019	5.469837	-3.139718
O	0.540090	-3.138643	-1.318909
O	-0.349065	-0.699649	-1.880629
O	-2.406251	-1.449996	-1.425820
O	3.589749	-0.772096	-1.575616
O	3.935952	-0.556619	1.698488
O	3.099095	1.464123	2.228295
O	-0.305663	4.674023	-1.904633
N	1.139158	-1.333106	0.840577
N	1.943592	-1.569790	-0.244635
N	2.810853	0.553291	0.154180
C	-0.480206	-2.618703	-0.519478
C	-1.499902	-3.628187	0.023930
C	0.013598	-1.913576	0.729141
C	-1.949148	-2.976701	1.304717
C	-1.034927	-2.010938	1.724170
C	-1.215509	-1.529192	-1.334635
C	1.834829	-2.874706	-0.844656
C	-3.069719	-3.249191	2.065488
C	-1.204498	-1.322473	2.915902
C	-3.243184	-2.542993	3.247828
C	-2.323779	-1.591031	3.681831
C	2.862093	-0.639507	-0.631068
C	-0.875284	0.381421	-2.646785
C	2.017058	1.613864	-0.350339
C	3.262372	0.565002	1.451842
C	0.848748	1.993133	0.299521
C	2.401392	2.256290	-1.519477
C	0.068134	3.013897	-0.213502
C	1.610730	3.263226	-2.050812
C	0.452495	3.632188	-1.391432
C	4.406573	-0.731758	3.025985
C	-1.356259	4.352994	-2.670960
H	-2.314105	-3.833038	-0.668881
H	-0.992139	-4.572646	0.239118
H	2.112423	-3.612270	-0.080172
H	2.520775	-2.942489	-1.683854
H	-3.798136	-3.985915	1.754956
H	-0.481639	-0.583456	3.235883
H	-2.494536	-1.063898	4.609873
H	-1.418376	0.016044	-3.518300
H	-1.539295	1.004455	-2.050243
H	-0.015496	0.961860	-2.965431
H	0.549343	1.492889	1.208686
H	3.317994	1.965285	-2.013513
H	-0.828748	3.325320	0.303873
H	1.906740	3.772611	-2.957842
H	4.925346	-1.686272	3.033326
H	5.097243	0.059471	3.316031
H	3.583147	-0.761567	3.739731

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	1.723699
F2	C36	1.336386
F3	C36	1.336076
F4	C36	1.318432
O5	C21	1.403897
O5	C15	1.396578
O6	C27	1.425698
O6	C20	1.317944
O7	C20	1.196851
O8	C26	1.199681
O9	C35	1.419298
O9	C29	1.331382
O10	C29	1.199149
O11	C36	1.339428
O11	C34	1.386939
N12	C17	1.271318
N12	N13	1.371429
N13	C21	1.440368
N13	C26	1.363232
N14	C29	1.374021
N14	C28	1.417556
N14	C26	1.428988
C15	C20	1.546669
C15	C16	1.534317
C15	C17	1.516607
C16	C18	1.505547
C16	H37	1.088521
C16	H38	1.093678
C17	C19	1.448781
C18	C22	1.381558
C18	C19	1.394431
C19	C23	1.386710
C21	H39	1.097950
C21	H40	1.085988
C22	H41	1.081565
C22	C24	1.388068
C23	H42	1.082155
C23	C25	1.382592
C24	C25	1.392801
C25	H43	1.080874
C27	H46	1.085210
C27	H45	1.088551
C27	H44	1.089948
C28	C31	1.388275
C28	C30	1.389644
C30	C32	1.383658
C30	H47	1.080032
C31	H48	1.081164
C31	C33	1.386140
C32	C34	1.384751
C32	H49	1.081230
C33	C34	1.382904
C33	H50	1.081572
C35	H52	1.089585
C35	H51	1.086405
C35	H53	1.090116

Total SCF energy

	Value	Units
Total Energy	-2299.35291978	Eh
Nuclear Repulsion	4397.61956203	Eh
Electronic Energy	-6696.97248182	Eh
One Electron Energy	-11908.65453233	Eh
Two Electron Energy	5211.68205052	Eh
Potential Energy	-4591.16858344	Eh
Kinetic Energy	2291.81566366	Eh
Virial Ratio	2.00328877
Dispersion correction	-0.035680216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20844	-21.02274	0.18570
y	-18.04785	16.72478	-1.32307
z	7.49993	-6.88950	0.61044
μ [Debye]			3.73361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35291978	Eh
Final Single Point Energy	-2299.3886
Nuclear Repulsion	4397.61956203	Eh
Dispersion correction	-0.035680216	Eh

Report data

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