Indoxacarb_CONF401_gas

Title:	Indoxacarb_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346720
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_CONF401_gas
Cl	-4.423617	-3.484042	4.450212
F	-1.744896	5.700166	-3.296418
F	-1.937171	3.610991	-2.805245
F	-0.374829	4.259438	-4.119680
O	0.473657	-3.133582	-1.322297
O	-0.525793	-0.699669	-1.709239
O	-2.536601	-1.563411	-1.246296
O	3.364223	-0.640651	-1.612955
O	3.764483	-0.481345	1.721347
O	2.853368	1.503967	2.263287
O	-0.281159	4.841187	-1.972828
N	1.069609	-1.405182	0.904680
N	1.847539	-1.565286	-0.214812
N	2.606650	0.601951	0.181184
C	-0.538139	-2.699752	-0.462028
C	-1.494025	-3.781454	0.056826
C	-0.029370	-2.037744	0.805490
C	-1.907164	-3.238799	1.398680
C	-1.026509	-2.250093	1.835877
C	-1.341487	-1.596986	-1.191100
C	1.769548	-2.849021	-0.861951
C	-2.963712	-3.631152	2.198196
C	-1.167026	-1.655602	3.081239
C	-3.108930	-3.019693	3.435600
C	-2.222542	-2.043693	3.885543
C	2.685034	-0.571047	-0.625560
C	-1.115312	0.399259	-2.400240
C	1.878990	1.696677	-0.351760
C	3.050279	0.615890	1.482133
C	0.671278	2.082023	0.216948
C	2.367250	2.366004	-1.464975
C	-0.048897	3.129384	-0.330726
C	1.644602	3.408269	-2.024726
C	0.439411	3.776091	-1.453317
C	4.230043	-0.654562	3.050619
C	-1.067712	4.600159	-3.030755
H	-2.332075	-3.971287	-0.611380
H	-0.943202	-4.717786	0.182650
H	2.084006	-3.605333	-0.130816
H	2.440036	-2.864295	-1.715846
H	-3.662960	-4.391280	1.877106
H	-0.469662	-0.898097	3.414205
H	-2.368066	-1.593036	4.857134
H	-0.288743	1.033200	-2.706113
H	-1.665607	0.059923	-3.277452
H	-1.787229	0.960193	-1.753074
H	0.292775	1.560250	1.084217
H	3.313600	2.070339	-1.895022
H	-0.984871	3.442025	0.112301
H	2.033317	3.940108	-2.881904
H	3.403355	-0.712704	3.758665
H	4.775011	-1.594455	3.053978
H	4.897099	0.152934	3.351219

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	1.724372
F2	C36	1.318776
F3	C36	1.336139
F4	C36	1.334891
O5	C21	1.404360
O5	C15	1.397141
O6	C27	1.425713
O6	C20	1.318712
O7	C20	1.196859
O8	C26	1.200455
O9	C35	1.419054
O9	C29	1.330878
O10	C29	1.199023
O11	C34	1.386918
O11	C36	1.340138
N12	C17	1.271899
N12	N13	1.372615
N13	C21	1.439739
N13	C26	1.363313
N14	C29	1.374580
N14	C28	1.418430
N14	C26	1.425800
C15	C20	1.546935
C15	C16	1.533951
C15	C17	1.517795
C16	C18	1.505234
C16	H37	1.088514
C16	H38	1.093597
C17	C19	1.449509
C18	C19	1.394358
C18	C22	1.381832
C19	C23	1.387116
C21	H39	1.097930
C21	H40	1.085783
C22	H41	1.081592
C22	C24	1.387854
C23	C25	1.382618
C23	H42	1.082126
C24	C25	1.393093
C25	H43	1.080860
C27	H46	1.088551
C27	H45	1.089713
C27	H44	1.085659
C28	C31	1.387676
C28	C30	1.389420
C30	C32	1.384039
C30	H47	1.080586
C31	H48	1.080711
C31	C33	1.386311
C32	C34	1.384516
C32	H49	1.081695
C33	H50	1.081067
C33	C34	1.383577
C35	H53	1.089667
C35	H52	1.086462
C35	H51	1.090010

Total SCF energy

	Value	Units
Total Energy	-2299.35327724	Eh
Nuclear Repulsion	4360.97101539	Eh
Electronic Energy	-6660.32429263	Eh
One Electron Energy	-11835.40085480	Eh
Two Electron Energy	5175.07656217	Eh
Potential Energy	-4591.15504433	Eh
Kinetic Energy	2291.80176708	Eh
Virial Ratio	2.00329501
Dispersion correction	-0.035029742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.60483	-18.38045	0.22438
y	-18.16329	16.80719	-1.35610
z	9.57753	-8.90003	0.67750
μ [Debye]			3.89513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35327724	Eh
Final Single Point Energy	-2299.38830698
Nuclear Repulsion	4360.97101539	Eh
Dispersion correction	-0.035029742	Eh

Report data

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