Indoxacarb_CONF212_octanol

Title:	Indoxacarb_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346699
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_CONF212_octanol
Cl	-5.703409	-4.559516	1.960893
F	0.837815	6.977120	-1.322284
F	1.846117	8.237068	0.103753
F	0.340287	6.839299	0.753046
O	1.626347	-3.459730	1.383786
O	-0.352387	-3.890518	-1.525422
O	1.804877	-4.383403	-1.186387
O	3.324334	0.006023	0.044180
O	-0.508883	1.290213	-1.884350
O	0.323446	-0.779811	-2.098872
O	2.350192	6.149586	0.087321
N	0.166447	-1.232633	0.675632
N	1.516507	-1.268951	0.464607
N	1.284302	0.745741	-0.688949
C	0.442069	-3.645620	0.663609
C	-0.465351	-4.719349	1.301285
C	-0.367263	-2.380917	0.756742
C	-1.821767	-4.070866	1.320974
C	-1.746477	-2.706214	1.047740
C	0.733889	-4.008509	-0.793328
C	2.373943	-2.332902	1.013760
C	-3.038731	-4.660651	1.608956
C	-2.876311	-1.900331	1.071778
C	-4.164500	-3.848779	1.616348
C	-4.099180	-2.482070	1.355685
C	2.130056	-0.177438	-0.052934
C	-0.259924	-4.222414	-2.914291
C	1.567006	2.128037	-0.498860
C	0.340784	0.321595	-1.610104
C	1.381497	2.689100	0.755775
C	2.033967	2.901815	-1.552048
C	1.641691	4.035091	0.959569
C	2.275425	4.251681	-1.362623
C	2.068458	4.802489	-0.109659
C	-1.491420	1.024418	-2.886170
C	1.353483	7.026168	-0.093745
H	-0.453654	-5.672735	0.771815
H	-0.121235	-4.912800	2.320368
H	2.868551	-1.979429	1.920328
H	3.132908	-2.576256	0.267091
H	-3.113219	-5.719010	1.822063
H	-2.812235	-0.840677	0.861164
H	-4.998129	-1.881097	1.370545
H	0.487672	-3.611555	-3.418666
H	-0.024110	-5.277435	-3.050830
H	-1.239527	-4.014770	-3.334726
H	1.023355	2.078266	1.574757
H	2.207036	2.455986	-2.523029
H	1.510533	4.472982	1.940156
H	2.642370	4.859734	-2.178779
H	-1.029724	0.805412	-3.848714
H	-2.142358	0.200456	-2.594772
H	-2.079200	1.934203	-2.969426

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	1.729769
F2	C36	1.333277
F3	C36	1.322109
F4	C36	1.333620
O5	C21	1.401984
O5	C15	1.398472
O6	C27	1.430965
O6	C20	1.315249
O7	C20	1.200856
O8	C26	1.212184
O9	C29	1.317333
O9	C35	1.428170
O10	C29	1.205110
O11	C36	1.339630
O11	C34	1.390268
N12	C17	1.268850
N12	N13	1.366935
N13	C21	1.472670
N13	C26	1.354877
N14	C29	1.385154
N14	C28	1.423656
N14	C26	1.404306
C15	C20	1.529547
C15	C16	1.543676
C15	C17	1.504382
C16	C18	1.503590
C16	H38	1.092872
C16	H37	1.090605
C17	C19	1.446627
C18	C22	1.382672
C18	C19	1.393772
C19	C23	1.388002
C21	H40	1.092137
C21	H39	1.091534
C22	H41	1.082168
C22	C24	1.388001
C23	C25	1.383630
C23	H42	1.082280
C24	C25	1.392877
C25	H43	1.081434
C27	H45	1.089642
C27	H46	1.086050
C27	H44	1.089239
C28	C31	1.387800
C28	C30	1.386836
C30	C32	1.385974
C30	H47	1.082643
C31	H48	1.082368
C31	C33	1.384313
C32	H49	1.081897
C32	C34	1.383574
C33	H50	1.081891
C33	C34	1.384248
C35	H51	1.089779
C35	H53	1.086336
C35	H52	1.089746

Solvation input


CPCM Dielectric	-0.04380051Eh
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	-2299.38601906	Eh
Nuclear Repulsion	4194.52850946	Eh
Electronic Energy	-6493.91452852	Eh
One Electron Energy	-11504.22065106	Eh
Two Electron Energy	5010.30612254	Eh
Potential Energy	-4591.11421719	Eh
Kinetic Energy	2291.72819813	Eh
Virial Ratio	2.00334150
Dispersion correction	-0.031361297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97921	-3.46750	-2.48829
y	-32.58807	31.76013	-0.82794
z	-12.48368	11.98524	-0.49844
μ [Debye]			6.78498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38601906	Eh
Final Single Point Energy	-2299.41738036
CPCM Dielectric	-0.04380051	Eh
Nuclear Repulsion	4194.52850946	Eh
Dispersion correction	-0.031361297	Eh

Report data

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