Indoxacarb_CONF441_octanol

Title:	Indoxacarb_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346674
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_CONF441_octanol
Cl	-5.442035	-2.114731	3.025479
F	-2.380528	4.823253	-1.898152
F	-0.421924	4.572029	-2.755455
F	-0.617545	5.081794	-0.684196
O	0.795539	-3.529676	-1.016497
O	-1.870614	-1.359117	-1.709264
O	0.129189	-1.588966	-2.679373
O	4.274482	-1.710040	-0.287253
O	4.170649	2.078051	0.914609
O	5.098515	0.159535	1.602006
O	-1.271090	3.064967	-1.354281
N	1.036011	-1.410347	0.890707
N	2.049873	-1.860349	0.078531
N	3.143693	0.170217	0.401006
C	-0.327425	-2.795795	-0.634005
C	-1.553285	-3.635150	-0.222006
C	-0.087647	-1.916146	0.579322
C	-2.207345	-2.785688	0.833301
C	-1.333863	-1.808914	1.311072
C	-0.651948	-1.843261	-1.804037
C	1.967753	-3.259268	-0.292027
C	-3.482085	-2.896714	1.356317
C	-1.702601	-0.941458	2.328892
C	-3.848134	-2.011788	2.362005
C	-2.978472	-1.043174	2.855773
C	3.238020	-1.189879	0.052201
C	-2.328921	-0.471246	-2.733029
C	2.043363	0.959304	-0.052196
C	4.234576	0.765276	1.024807
C	1.766330	1.029842	-1.406429
C	1.236810	1.620317	0.866153
C	0.666829	1.750511	-1.853388
C	0.150173	2.351570	0.429006
C	-0.126573	2.400095	-0.929026
C	5.175455	2.835093	1.591293
C	-1.162121	4.362939	-1.665546
H	-2.213281	-3.891118	-1.050166
H	-1.202368	-4.572214	0.218869
H	1.995859	-3.858777	0.625379
H	2.811180	-3.524127	-0.922539
H	-4.174583	-3.645304	0.994282
H	-1.019277	-0.189005	2.700727
H	-3.298717	-0.371524	3.640552
H	-3.380282	-0.298507	-2.525732
H	-1.795208	0.476587	-2.696386
H	-2.223547	-0.913832	-3.721849
H	2.399686	0.522789	-2.123038
H	1.443320	1.545132	1.925295
H	0.435939	1.788334	-2.909574
H	-0.493836	2.850265	1.141209
H	6.168815	2.615442	1.200912
H	4.936518	3.877188	1.399059
H	5.154855	2.653136	2.665628

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	1.729542
F2	C36	1.323068
F3	C36	1.333983
F4	C36	1.332803
O5	C21	1.404302
O5	C15	1.394966
O6	C20	1.314733
O6	C27	1.430544
O7	C20	1.200439
O8	C26	1.208325
O9	C29	1.318942
O9	C35	1.428513
O10	C29	1.202693
O11	C34	1.390257
O11	C36	1.339213
N12	N13	1.374790
N12	C17	1.270984
N13	C26	1.364521
N13	C21	1.449493
N14	C29	1.390413
N14	C26	1.407275
N14	C28	1.427857
C15	C20	1.543247
C15	C16	1.541750
C15	C17	1.517708
C16	C18	1.504345
C16	H38	1.093436
C16	H37	1.089478
C17	C19	1.449141
C18	C22	1.382329
C18	C19	1.394749
C19	C23	1.387229
C21	H40	1.085847
C21	H39	1.096282
C22	H41	1.082132
C22	C24	1.388702
C23	H42	1.082302
C23	C25	1.384123
C24	C25	1.392240
C25	H43	1.081457
C27	H46	1.088463
C27	H44	1.085436
C27	H45	1.088384
C28	C31	1.389543
C28	C30	1.384077
C30	C32	1.388538
C30	H47	1.082484
C31	C33	1.380800
C31	H48	1.081703
C32	C34	1.380540
C32	H49	1.081790
C33	C34	1.386793
C33	H50	1.081978
C35	H53	1.089830
C35	H51	1.089683
C35	H52	1.086281

Solvation input


CPCM Dielectric	-0.04951540Eh
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	-2299.38145479	Eh
Nuclear Repulsion	4394.17758684	Eh
Electronic Energy	-6693.55904163	Eh
One Electron Energy	-11902.35918275	Eh
Two Electron Energy	5208.80014111	Eh
Potential Energy	-4591.10074677	Eh
Kinetic Energy	2291.71929198	Eh
Virial Ratio	2.00334341
Dispersion correction	-0.034952212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86799	-18.60550	-2.73751
y	-15.33589	15.71540	0.37951
z	1.32688	-0.79290	0.53398
μ [Debye]			7.15466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38145479	Eh
Final Single Point Energy	-2299.416407
CPCM Dielectric	-0.0495154	Eh
Nuclear Repulsion	4394.17758684	Eh
Dispersion correction	-0.034952212	Eh

Report data

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