INDOXACARB_5

Title:	INDOXACARB_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285599
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H18ClF3N3O7
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
INDOXACARB_5
Cl	7.044169	-3.890877	-0.210427
F	-6.348682	-3.179212	0.677673
F	-8.352579	-2.513670	0.240367
F	-7.204536	-1.540197	1.783844
O	1.655098	0.941197	1.735926
O	4.753951	1.766446	0.133883
O	3.240691	3.075212	1.141672
O	-0.878633	-0.309714	-1.707915
O	-0.704978	3.299760	-0.808424
O	-2.768178	3.348898	0.092206
O	-6.726410	-1.248531	-0.377558
N	1.437981	-0.059142	-0.803866
N	0.467622	0.783722	-0.271147
N	-1.813112	1.353050	-0.490056
C	2.865625	0.682973	1.069875
C	3.775505	-0.287993	1.850383
C	2.558547	-0.095482	-0.193274
C	4.346024	-1.168369	0.765599
C	3.624652	-1.048712	-0.422494
C	3.630916	2.000732	0.785613
C	0.753020	1.611701	0.919241
C	5.407184	-2.046911	0.848975
C	3.937426	-1.805925	-1.543887
C	5.723533	-2.793644	-0.278865
C	5.001777	-2.680715	-1.468231
C	-0.720123	0.625550	-0.827508
C	5.585564	2.909468	-0.136358
C	-3.086423	0.664775	-0.450304
C	-1.828852	2.770197	-0.349471
C	-3.358846	-0.160820	0.621944
C	-4.010578	0.843208	-1.466115
C	-4.567023	-0.834908	0.692237
C	-5.219337	0.184477	-1.399830
C	-5.492338	-0.652886	-0.324387
C	-0.616648	4.736387	-0.705284
C	-7.147653	-2.113674	0.580662
H	4.534676	0.224878	2.437521
H	3.149017	-0.863290	2.533842
H	-0.170890	1.734446	1.478959
H	1.140389	2.574905	0.598560
H	5.982641	-2.163763	1.757158
H	3.375198	-1.702641	-2.462532
H	5.289177	-3.279065	-2.321214
H	5.046214	3.624693	-0.753469
H	5.881427	3.382202	0.797514
H	6.449754	2.519929	-0.662825
H	-2.635372	-0.277930	1.419033
H	-3.790956	1.495515	-2.300910
H	-4.770239	-1.475936	1.535602
H	-5.965122	0.304583	-2.173038
H	-1.404054	5.195883	-1.297181
H	-0.710541	5.040992	0.334598
H	0.361752	4.992020	-1.097231
H	-0.021220	-0.776793	-1.788146

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.718337
F2	C36	1.335342
F3	C36	1.314399
F4	C36	1.334076
O5	C15	1.405589
O5	C21	1.389350
O6	C27	1.439135
O6	C20	1.319413
O7	C20	1.197314
O8	C26	1.294203
O8	H54	0.979672
O9	C35	1.443031
O9	C29	1.324450
O10	C29	1.188405
O11	C34	1.371333
O11	C36	1.357978
N12	N13	1.391332
N12	C17	1.276641
N13	C21	1.477845
N13	C26	1.321096
N14	C28	1.447972
N14	C29	1.424190
N14	C26	1.355638
C15	C20	1.550150
C15	C16	1.542676
C15	C17	1.515201
C16	C18	1.509076
C16	H38	1.091132
C16	H37	1.088167
C17	C19	1.448368
C18	C19	1.395084
C18	C22	1.380162
C19	C23	1.388784
C21	H39	1.087180
C21	H40	1.086579
C22	C24	1.389140
C22	H41	1.081481
C23	C25	1.379791
C23	H42	1.081978
C24	C25	1.395807
C25	H43	1.080834
C27	H44	1.087783
C27	H45	1.087717
C27	H46	1.084312
C28	C31	1.384837
C28	C30	1.380412
C30	C32	1.385290
C30	H47	1.082811
C31	C33	1.378194
C31	H48	1.081952
C32	C34	1.386674
C32	H49	1.078646
C33	C34	1.390066
C33	H50	1.080959
C35	H52	1.087637
C35	H51	1.086962
C35	H53	1.084545

Total SCF energy

	Value	Units
Total Energy	-2299.72312588	Eh
Nuclear Repulsion	4109.87104471	Eh
Electronic Energy	-6409.59417060	Eh
One Electron Energy	-11303.28025773	Eh
Two Electron Energy	4893.68608713	Eh
Potential Energy	-4591.68038707	Eh
Kinetic Energy	2291.95726119	Eh
Virial Ratio	2.00338831
Dispersion correction	-0.030025331	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	31.99863	-29.03746	2.96117
y	32.24118	-30.73703	1.50415
z	-4.21822	3.20488	-1.01334
μ [Debye]			8.82624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.72312588	Eh
Final Single Point Energy	-2299.75321547
Nuclear Repulsion	4109.87104471	Eh
Zero point vibrational energy	0.39665167	Eh
Dispersion correction	-0.030025331	Eh


Total enthalpy	-2299.32395003	Eh
Final Gibbs free energy	-2299.41637961	Eh

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