Indoxacarb_CONF144_octanol

Title:	Indoxacarb_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346701
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_octanol
Cl	-5.368073	1.059812	-1.040289
F	-2.975021	3.263720	2.827015
F	-2.326088	1.381410	2.005235
F	-2.358019	3.133280	0.769877
O	0.621479	-3.146721	0.710127
O	-1.235144	-3.310995	-2.299470
O	-0.212671	-4.935552	-1.154615
O	4.342157	-1.734192	0.278117
O	4.674334	2.168860	0.130760
O	5.350153	0.451140	-1.136006
O	-0.875283	3.017839	2.425524
N	1.153992	-0.869381	-0.714042
N	2.149579	-1.632396	-0.209702
N	3.390494	0.344192	0.045336
C	-0.368674	-2.733261	-0.184043
C	-1.732610	-2.460577	0.490821
C	-0.009081	-1.375802	-0.739845
C	-2.257454	-1.276013	-0.277082
C	-1.238388	-0.638525	-0.984251
C	-0.576909	-3.796432	-1.270407
C	1.902376	-3.022481	0.144589
C	-3.540745	-0.765855	-0.285289
C	-1.474733	0.524801	-1.697735
C	-3.770663	0.394454	-1.013803
C	-2.760147	1.043251	-1.714552
C	3.365312	-1.062676	0.042162
C	-1.580138	-4.212137	-3.356555
C	2.344460	1.081568	0.673716
C	4.562710	0.960453	-0.383551
C	1.901529	0.703478	1.931305
C	1.735641	2.139692	0.009909
C	0.808081	1.337792	2.501941
C	0.669207	2.802123	0.589110
C	0.199732	2.373925	1.821361
C	5.790775	2.951018	-0.297459
C	-2.106451	2.696421	2.006082
H	-2.403140	-3.320695	0.485480
H	-1.556025	-2.185822	1.534594
H	2.622354	-3.337505	0.894933
H	2.021023	-3.651621	-0.742894
H	-4.339883	-1.246641	0.263773
H	-0.681214	1.017136	-2.244452
H	-2.975781	1.944104	-2.272624
H	-2.148268	-3.625301	-4.071566
H	-0.688856	-4.609453	-3.840034
H	-2.196505	-5.032450	-2.991323
H	2.388928	-0.099227	2.470071
H	2.072290	2.433934	-0.975340
H	0.447030	1.033932	3.475752
H	0.208708	3.634190	0.073831
H	6.733207	2.489798	-0.003201
H	5.779525	3.105036	-1.376222
H	5.687859	3.909306	0.203540

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	1.730642
F2	C36	1.322941
F3	C36	1.333227
F4	C36	1.335041
O5	C21	1.405691
O5	C15	1.396743
O6	C20	1.314493
O6	C27	1.431260
O7	C20	1.201529
O8	C26	1.208650
O9	C35	1.428840
O9	C29	1.318038
O10	C29	1.202354
O11	C36	1.339782
O11	C34	1.391149
N12	C17	1.268805
N12	N13	1.351941
N13	C26	1.366025
N13	C21	1.455667
N14	C26	1.407097
N14	C29	1.392053
N14	C28	1.425753
C15	C17	1.510271
C15	C16	1.546001
C15	C20	1.534236
C16	H38	1.093679
C16	C18	1.506097
C16	H37	1.090615
C17	C19	1.454135
C18	C22	1.381001
C18	C19	1.394623
C19	C23	1.385007
C21	H39	1.086565
C21	H40	1.094313
C22	C24	1.389213
C22	H41	1.082241
C23	C25	1.386132
C23	H42	1.082112
C24	C25	1.390370
C25	H43	1.081424
C27	H44	1.085536
C27	H46	1.089135
C27	H45	1.089034
C28	C31	1.389578
C28	C30	1.385882
C30	H47	1.082664
C30	C32	1.386942
C31	H48	1.081955
C31	C33	1.382595
C32	H49	1.082126
C32	C34	1.380887
C33	C34	1.386435
C33	H50	1.081623
C35	H52	1.089760
C35	H51	1.089720
C35	H53	1.086236

Solvation input


CPCM Dielectric	-0.04893984Eh
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	-2299.38382105	Eh
Nuclear Repulsion	4466.34187538	Eh
Electronic Energy	-6765.72569643	Eh
One Electron Energy	-12046.89574989	Eh
Two Electron Energy	5281.17005346	Eh
Potential Energy	-4591.09921857	Eh
Kinetic Energy	2291.71539752	Eh
Virial Ratio	2.00334615
Dispersion correction	-0.035387925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.95412	-26.58225	-1.62813
y	-15.81934	16.80708	0.98774
z	-12.53379	11.91548	-0.61831
μ [Debye]			5.08916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38382105	Eh
Final Single Point Energy	-2299.41920898
CPCM Dielectric	-0.04893984	Eh
Nuclear Repulsion	4466.34187538	Eh
Dispersion correction	-0.035387925	Eh

Report data

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