Indoxacarb_CONF250_water

Title:	Indoxacarb_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346660
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_CONF250_water
Cl	-5.443736	-1.070563	2.876712
F	-2.223814	1.923639	-1.971915
F	-2.999193	3.910471	-1.660260
F	-2.483643	2.662264	0.017026
O	0.729578	-3.264872	-0.963520
O	0.110588	-1.367535	-2.591215
O	-2.042036	-1.483205	-2.012726
O	4.285652	-1.645277	-0.397309
O	5.231313	0.045763	1.459581
O	4.700519	2.097565	0.734819
O	-0.908642	3.581719	-1.266698
N	1.072282	-1.011146	0.766942
N	2.077120	-1.625269	0.061661
N	3.333963	0.330531	0.291477
C	-0.384084	-2.510668	-0.577112
C	-1.560030	-3.281960	0.046380
C	-0.079830	-1.469974	0.483174
C	-2.212026	-2.228504	0.898323
C	-1.328404	-1.181621	1.163352
C	-0.880797	-1.730470	-1.812453
C	1.885040	-3.038689	-0.194896
C	-3.488236	-2.214057	1.428447
C	-1.692697	-0.104640	1.957084
C	-3.847014	-1.126512	2.213356
C	-2.973362	-0.076281	2.482394
C	3.301192	-1.039383	-0.030911
C	-0.219551	-0.678789	-3.804767
C	2.288028	1.210920	-0.120030
C	4.478120	0.914394	0.823195
C	1.641970	2.000950	0.822413
C	1.906103	1.250452	-1.449535
C	0.579009	2.798709	0.443731
C	0.831446	2.040028	-1.835698
C	0.170411	2.786898	-0.880865
C	6.466621	0.524633	2.000707
C	-2.129214	3.019056	-1.217828
H	-2.226802	-3.735301	-0.685015
H	-1.161949	-4.080367	0.678353
H	1.809512	-3.550782	0.770496
H	2.726993	-3.435677	-0.752101
H	-4.185758	-3.018024	1.235342
H	-1.003044	0.704891	2.156779
H	-3.292442	0.756003	3.094141
H	-0.796212	0.222917	-3.611223
H	0.727879	-0.415015	-4.263845
H	-0.777802	-1.331498	-4.474877
H	1.940487	1.965815	1.861647
H	2.431079	0.660891	-2.190466
H	0.068969	3.409628	1.176555
H	0.528609	2.077842	-2.873073
H	6.294444	1.269084	2.776413
H	6.950809	-0.344229	2.435355
H	7.105135	0.940841	1.222881

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	1.729940
F2	C36	1.333242
F3	C36	1.321828
F4	C36	1.333336
O5	C21	1.406070
O5	C15	1.399421
O6	C20	1.311883
O6	C27	1.433901
O7	C20	1.204045
O8	C26	1.212649
O9	C35	1.431125
O9	C29	1.314080
O10	C29	1.207131
O11	C36	1.344907
O11	C34	1.394619
N12	N13	1.372686
N12	C17	1.272167
N13	C21	1.449301
N13	C26	1.360215
N14	C26	1.407719
N14	C28	1.427726
N14	C29	1.390221
C15	C17	1.516516
C15	C20	1.543211
C15	C16	1.538338
C16	H37	1.088596
C16	C18	1.503554
C16	H38	1.093303
C17	C19	1.450768
C18	C19	1.395347
C18	C22	1.382010
C19	C23	1.386581
C21	H40	1.084879
C21	H39	1.095411
C22	C24	1.388365
C22	H41	1.081753
C23	H42	1.082054
C23	C25	1.384506
C24	C25	1.392349
C25	H43	1.081084
C27	H44	1.087691
C27	H46	1.089367
C27	H45	1.085335
C28	C31	1.383840
C28	C30	1.389150
C30	H47	1.081829
C30	C32	1.381921
C31	H48	1.082664
C31	C33	1.388323
C32	C34	1.386235
C32	H49	1.081847
C33	C34	1.380756
C33	H50	1.081336
C35	H52	1.085485
C35	H51	1.088840
C35	H53	1.089010

Solvation input


CPCM Dielectric	-0.05727464Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.37379357	Eh
Nuclear Repulsion	4492.96271345	Eh
Electronic Energy	-6792.33650702	Eh
One Electron Energy	-12100.60604496	Eh
Two Electron Energy	5308.26953794	Eh
Potential Energy	-4591.05375643	Eh
Kinetic Energy	2291.67996286	Eh
Virial Ratio	2.00335729
Dispersion correction	-0.036262662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.84523	-30.64920	0.19603
y	-13.91400	12.59611	-1.31789
z	-1.95706	2.45764	0.50058
μ [Debye]			3.61779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37379357	Eh
Final Single Point Energy	-2299.41005623
CPCM Dielectric	-0.05727464	Eh
Nuclear Repulsion	4492.96271345	Eh
Dispersion correction	-0.036262662	Eh

Report data

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