Indoxacarb_CONF383_octanol

Title:	Indoxacarb_CONF383_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346678
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_CONF383_octanol
Cl	-3.509274	-4.786979	4.765353
F	3.299731	6.648261	-1.972531
F	1.811514	8.086980	-2.565381
F	1.897024	6.151056	-3.510437
O	1.123296	-3.439310	-1.000682
O	-2.332898	-4.147323	-1.296793
O	-0.639464	-4.670035	-2.659242
O	2.092354	0.349953	-1.987024
O	0.203406	1.424584	1.958139
O	1.617311	-0.303748	1.762575
O	1.154687	6.387672	-1.427415
N	-0.237115	-1.273445	-0.032439
N	0.751267	-1.131978	-0.942694
N	1.072055	1.001303	-0.048601
C	-0.160720	-3.688396	-0.509906
C	-0.188910	-4.713880	0.648370
C	-0.694903	-2.441360	0.153754
C	-1.248907	-4.164122	1.567306
C	-1.536866	-2.832640	1.271188
C	-1.063166	-4.213847	-1.632015
C	1.157315	-2.260381	-1.765012
C	-1.854443	-4.786723	2.641933
C	-2.416224	-2.092393	2.043402
C	-2.742186	-4.039355	3.406355
C	-3.031546	-2.709350	3.121210
C	1.373512	0.077445	-1.051145
C	-3.290278	-4.700978	-2.206595
C	1.095669	2.379336	-0.395573
C	1.002352	0.616580	1.293982
C	1.982889	3.240558	0.235025
C	0.230721	2.856146	-1.370339
C	2.006406	4.582660	-0.104842
C	0.268451	4.191035	-1.736516
C	1.156539	5.037587	-1.096982
C	0.089720	1.209052	3.365841
C	2.029655	6.799865	-2.353537
H	-0.380110	-5.736475	0.321111
H	0.784449	-4.704575	1.146165
H	2.181073	-2.114816	-2.098594
H	0.505438	-2.323518	-2.642207
H	-1.636141	-5.817116	2.890623
H	-2.631400	-1.057621	1.809985
H	-3.731029	-2.159822	3.736274
H	-3.281772	-4.170114	-3.158016
H	-3.105878	-5.761448	-2.375852
H	-4.258402	-4.574769	-1.730979
H	2.667331	2.870572	0.988253
H	-0.475611	2.188508	-1.846816
H	2.681333	5.259551	0.401685
H	-0.405526	4.568318	-2.494302
H	-0.593861	1.972437	3.726479
H	-0.323942	0.223718	3.581317
H	1.051664	1.320847	3.865806

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	1.730388
F2	C36	1.334632
F3	C36	1.322546
F4	C36	1.333027
O5	C21	1.405429
O5	C15	1.396997
O6	C20	1.314922
O6	C27	1.432079
O7	C20	1.201177
O8	C26	1.211142
O9	C35	1.428637
O9	C29	1.316165
O10	C29	1.201981
O11	C36	1.339094
O11	C34	1.389935
N12	C17	1.268173
N12	N13	1.351102
N13	C26	1.364425
N13	C21	1.454089
N14	C28	1.421240
N14	C29	1.398356
N14	C26	1.396239
C15	C17	1.510263
C15	C16	1.547261
C15	C20	1.532852
C16	C18	1.506742
C16	H37	1.090576
C16	H38	1.093304
C17	C19	1.452811
C18	C22	1.381712
C18	C19	1.394077
C19	C23	1.384757
C21	H40	1.094715
C21	H39	1.086530
C22	C24	1.389600
C22	H41	1.082226
C23	H42	1.082376
C23	C25	1.385975
C24	C25	1.390665
C25	H43	1.081463
C27	H45	1.089609
C27	H46	1.086003
C27	H44	1.089537
C28	C31	1.387678
C28	C30	1.387990
C30	C32	1.384666
C30	H47	1.082914
C31	C33	1.384716
C31	H48	1.082440
C32	H49	1.081794
C32	C34	1.383320
C33	C34	1.383602
C33	H50	1.082048
C35	H53	1.089862
C35	H51	1.086324
C35	H52	1.090151

Solvation input


CPCM Dielectric	-0.04688603Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.38702428	Eh
Nuclear Repulsion	4145.50875809	Eh
Electronic Energy	-6444.89578237	Eh
One Electron Energy	-11405.70127958	Eh
Two Electron Energy	4960.80549720	Eh
Potential Energy	-4591.11548933	Eh
Kinetic Energy	2291.72846506	Eh
Virial Ratio	2.00334183
Dispersion correction	-0.030558238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.03202	9.35849	-2.67353
y	-31.25570	30.31065	-0.94505
z	6.73263	-5.24599	1.48664
μ [Debye]			8.13811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38702428	Eh
Final Single Point Energy	-2299.41758252
CPCM Dielectric	-0.04688603	Eh
Nuclear Repulsion	4145.50875809	Eh
Dispersion correction	-0.030558238	Eh

Report data

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