Indoxacarb_CONF153_gas

Title:	Indoxacarb_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346760
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_CONF153_gas
Cl	-5.987044	-4.149349	0.566039
F	-0.154558	7.145931	-0.147686
F	1.403866	8.306072	0.778049
F	0.439932	6.726402	1.874628
O	1.243853	-2.899074	2.007760
O	0.106278	-4.522222	-0.935161
O	1.980893	-4.875284	0.234581
O	3.323327	0.217673	0.488794
O	1.246271	-0.842764	-2.265572
O	0.093259	1.059758	-2.575132
O	1.863425	6.290329	0.219490
N	0.162132	-1.133898	0.229260
N	1.475069	-1.059297	0.535378
N	1.558843	0.842839	-0.839500
C	0.286857	-3.398694	1.123891
C	-0.857580	-4.139419	1.851149
C	-0.413900	-2.236404	0.474941
C	-2.094458	-3.663314	1.135062
C	-1.829708	-2.528708	0.370916
C	0.918758	-4.343800	0.096820
C	2.158747	-2.036480	1.402725
C	-3.374513	-4.176382	1.208749
C	-2.839961	-1.875059	-0.316466
C	-4.379236	-3.526277	0.503341
C	-4.125578	-2.385308	-0.251412
C	2.209993	0.001633	0.082674
C	0.522302	-5.451848	-1.931195
C	1.604163	2.241936	-0.581201
C	0.870317	0.395188	-1.951268
C	2.748558	2.971067	-0.861357
C	0.504312	2.871249	-0.026119
C	2.788626	4.323452	-0.580725
C	0.528183	4.228800	0.253532
C	1.682312	4.947007	-0.023364
C	0.500089	-1.483353	-3.287738
C	0.893864	7.092458	0.673675
H	-0.743688	-5.224526	1.853453
H	-0.868443	-3.813906	2.894765
H	2.663546	-1.500877	2.204601
H	2.909390	-2.574804	0.815901
H	-3.599485	-5.055302	1.798263
H	-2.628672	-0.988614	-0.900612
H	-4.933770	-1.905385	-0.785187
H	-0.273613	-5.472381	-2.669754
H	1.454649	-5.139801	-2.401912
H	0.658026	-6.449506	-1.513190
H	3.609950	2.480229	-1.291001
H	-0.385019	2.295971	0.192389
H	3.677905	4.902340	-0.789623
H	-0.352099	4.679068	0.685919
H	0.537587	-0.928827	-4.224914
H	0.960674	-2.458069	-3.425366
H	-0.542547	-1.617175	-2.995753

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	1.725455
F2	C36	1.332922
F3	C36	1.320551
F4	C36	1.335043
O5	C21	1.395409
O5	C15	1.395237
O6	C27	1.424558
O6	C20	1.325497
O7	C20	1.195652
O8	C26	1.204624
O9	C29	1.331410
O9	C35	1.418438
O10	C29	1.197781
O11	C34	1.377060
O11	C36	1.337813
N12	C17	1.267948
N12	N13	1.350214
N13	C21	1.474650
N13	C26	1.367709
N14	C28	1.423462
N14	C29	1.382204
N14	C26	1.407845
C15	C17	1.504365
C15	C16	1.545093
C15	C20	1.532122
C16	H38	1.093257
C16	H37	1.091070
C16	C18	1.506427
C17	C19	1.449405
C18	C22	1.381018
C18	C19	1.393321
C19	C23	1.385771
C21	H39	1.088438
C21	H40	1.094358
C22	H41	1.081961
C22	C24	1.389138
C23	H42	1.082430
C23	C25	1.384701
C24	C25	1.391332
C25	H43	1.080933
C27	H46	1.090170
C27	H45	1.090054
C27	H44	1.085989
C28	C30	1.385554
C28	C31	1.383410
C30	C32	1.381776
C30	H47	1.080515
C31	H48	1.081481
C31	C33	1.386261
C32	C34	1.386868
C32	H49	1.081465
C33	C34	1.387266
C33	H50	1.079165
C35	H53	1.090987
C35	H52	1.086808
C35	H51	1.089589

Total SCF energy

	Value	Units
Total Energy	-2299.35534736	Eh
Nuclear Repulsion	4181.48859993	Eh
Electronic Energy	-6480.84394729	Eh
One Electron Energy	-11476.46030188	Eh
Two Electron Energy	4995.61635459	Eh
Potential Energy	-4591.15297951	Eh
Kinetic Energy	2291.79763215	Eh
Virial Ratio	2.00329772
Dispersion correction	-0.031747500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.55366	-9.36768	-0.81403
y	-41.85827	39.66390	-2.19437
z	-13.09417	12.54555	-0.54862
μ [Debye]			6.11030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35534736	Eh
Final Single Point Energy	-2299.38709486
Nuclear Repulsion	4181.48859993	Eh
Dispersion correction	-0.031747500	Eh

Report data

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