Indoxacarb_CONF144_water

Title:	Indoxacarb_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346667
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_CONF144_water
Cl	-5.350110	1.080881	-0.997123
F	-3.010230	3.231352	2.773761
F	-2.335604	1.351703	1.966905
F	-2.366420	3.099276	0.725872
O	0.641492	-3.147045	0.705735
O	-1.216271	-3.294729	-2.300399
O	-0.271384	-4.942392	-1.119477
O	4.347258	-1.731108	0.305263
O	4.667569	2.170995	0.134561
O	5.366414	0.445134	-1.110153
O	-0.900800	3.000549	2.400168
N	1.169139	-0.873918	-0.738603
N	2.168797	-1.644756	-0.247529
N	3.390731	0.341247	0.042986
C	-0.360723	-2.726008	-0.177219
C	-1.716086	-2.447092	0.511210
C	0.000345	-1.372388	-0.738815
C	-2.242147	-1.262822	-0.255042
C	-1.226342	-0.628139	-0.969204
C	-0.592968	-3.790592	-1.256104
C	1.915059	-3.032162	0.114496
C	-3.524686	-0.750884	-0.255771
C	-1.462555	0.539239	-1.676897
C	-3.754710	0.410638	-0.981401
C	-2.746734	1.060155	-1.685298
C	3.368687	-1.065781	0.043849
C	-1.579254	-4.196502	-3.353868
C	2.335784	1.075196	0.663803
C	4.564834	0.960099	-0.371373
C	1.887653	0.692524	1.917913
C	1.728645	2.132298	-0.002747
C	0.788691	1.322103	2.483531
C	0.656600	2.790066	0.571628
C	0.183099	2.358163	1.800780
C	5.786362	2.957432	-0.287723
C	-2.127716	2.667667	1.965606
H	-2.390200	-3.303908	0.513125
H	-1.529187	-2.169686	1.551985
H	2.645613	-3.353568	0.850744
H	2.009504	-3.662278	-0.774291
H	-4.321222	-1.231800	0.296422
H	-0.671798	1.032870	-2.225872
H	-2.963001	1.963371	-2.238673
H	-2.105758	-3.595147	-4.088178
H	-0.695091	-4.638138	-3.811068
H	-2.238298	-4.982407	-2.987805
H	2.374177	-0.111043	2.456100
H	2.070066	2.429894	-0.985049
H	0.422421	1.014243	3.453753
H	0.196195	3.621096	0.055168
H	6.726100	2.501141	0.020096
H	5.782324	3.103315	-1.367012
H	5.672580	3.917292	0.206374

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	1.730542
F2	C36	1.322757
F3	C36	1.332284
F4	C36	1.334244
O5	C21	1.408806
O5	C15	1.400470
O6	C20	1.313369
O6	C27	1.433439
O7	C20	1.203631
O8	C26	1.211857
O9	C35	1.431260
O9	C29	1.316356
O10	C29	1.205618
O11	C36	1.343494
O11	C34	1.395264
N12	C17	1.270650
N12	N13	1.354497
N13	C26	1.363763
N13	C21	1.456139
N14	C26	1.407201
N14	C29	1.390392
N14	C28	1.427238
C15	C17	1.509320
C15	C16	1.545554
C15	C20	1.533385
C16	H38	1.093205
C16	C18	1.505449
C16	H37	1.090214
C17	C19	1.453185
C18	C22	1.380937
C18	C19	1.394528
C19	C23	1.385423
C21	H39	1.085851
C21	H40	1.093576
C22	C24	1.388734
C22	H41	1.081974
C23	C25	1.385835
C23	H42	1.081823
C24	C25	1.390453
C25	H43	1.081108
C27	H44	1.085378
C27	H46	1.089031
C27	H45	1.088953
C28	C31	1.389378
C28	C30	1.385659
C30	H47	1.082622
C30	C32	1.387087
C31	H48	1.081688
C31	C33	1.382695
C32	H49	1.081787
C32	C34	1.380692
C33	C34	1.386203
C33	H50	1.081348
C35	H52	1.089111
C35	H51	1.089065
C35	H53	1.085546

Solvation input


CPCM Dielectric	-0.06007504Eh
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	-2299.37689808	Eh
Nuclear Repulsion	4475.77994011	Eh
Electronic Energy	-6775.15683820	Eh
One Electron Energy	-12065.72894525	Eh
Two Electron Energy	5290.57210705	Eh
Potential Energy	-4591.05781203	Eh
Kinetic Energy	2291.68091395	Eh
Virial Ratio	2.00335823
Dispersion correction	-0.035761360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.99473	-26.86163	-1.86690
y	-15.66246	16.80473	1.14227
z	-12.42049	11.74145	-0.67905
μ [Debye]			5.82466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37689808	Eh
Final Single Point Energy	-2299.41265944
CPCM Dielectric	-0.06007504	Eh
Nuclear Repulsion	4475.77994011	Eh
Dispersion correction	-0.035761360	Eh

Report data

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