Indoxacarb_CONF75_octanol

Title:	Indoxacarb_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346670
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_CONF75_octanol
Cl	-5.406286	0.956899	-1.278264
F	-2.502472	1.714401	1.812479
F	-2.449203	3.354591	0.435072
F	-3.109808	3.681175	2.456829
O	0.610524	-3.009422	0.876424
O	-0.174134	-4.904695	-0.771795
O	-0.923579	-3.434319	-2.279255
O	4.303789	-1.535957	0.561859
O	5.291323	0.471347	-0.959319
O	4.692291	2.335814	0.124814
O	-1.015210	3.338381	2.139287
N	1.152179	-0.786276	-0.633739
N	2.143679	-1.507262	-0.060406
N	3.332543	0.504711	0.129473
C	-0.349139	-2.656097	-0.075723
C	-1.750740	-2.406904	0.523430
C	-0.000927	-1.312801	-0.669562
C	-2.270059	-1.266498	-0.311859
C	-1.237791	-0.622603	-0.994366
C	-0.502274	-3.701896	-1.184799
C	1.909329	-2.883154	0.355233
C	-3.565455	-0.793553	-0.391708
C	-1.474902	0.513189	-1.752183
C	-3.794340	0.338200	-1.163500
C	-2.771350	0.994795	-1.839315
C	3.333109	-0.898414	0.223438
C	-0.317474	-5.982403	-1.703098
C	2.248393	1.263702	0.659733
C	4.494827	1.194778	-0.204575
C	1.680337	2.279216	-0.098501
C	1.743379	0.963436	1.914325
C	0.592183	2.981541	0.384670
C	0.629155	1.638414	2.390509
C	0.066067	2.636192	1.619608
C	6.548621	1.049600	-1.314561
C	-2.241835	3.018112	1.710331
H	-2.393480	-3.287757	0.511495
H	-1.639184	-2.093403	1.565216
H	2.605889	-3.145355	1.146700
H	2.075343	-3.553141	-0.495453
H	-4.374738	-1.281797	0.135497
H	-0.672270	1.013050	-2.278284
H	-2.986154	1.872701	-2.433035
H	0.292152	-5.821596	-2.591089
H	0.028974	-6.870560	-1.183969
H	-1.358769	-6.115671	-1.993681
H	2.067042	2.508649	-1.082555
H	2.199181	0.193532	2.523978
H	0.162544	3.782282	-0.201936
H	0.220801	1.399825	3.363801
H	6.416766	1.946185	-1.919005
H	7.141015	1.286119	-0.431218
H	7.064241	0.293747	-1.899651

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	1.730413
F2	C36	1.333427
F3	C36	1.335105
F4	C36	1.322985
O5	C21	1.405161
O5	C15	1.397274
O6	C27	1.431547
O6	C20	1.313383
O7	C20	1.202884
O8	C26	1.209632
O9	C29	1.314305
O9	C35	1.428766
O10	C29	1.203932
O11	C34	1.390070
O11	C36	1.338351
N12	N13	1.353368
N12	C17	1.268135
N13	C21	1.456281
N13	C26	1.366019
N14	C26	1.406268
N14	C28	1.425701
N14	C29	1.392367
C15	C17	1.509417
C15	C16	1.544528
C15	C20	1.532056
C16	H38	1.093639
C16	H37	1.090486
C16	C18	1.505963
C17	C19	1.453170
C18	C22	1.381341
C18	C19	1.394989
C19	C23	1.385832
C21	H39	1.086446
C21	H40	1.095495
C22	C24	1.388854
C22	H41	1.082251
C23	C25	1.385754
C23	H42	1.082063
C24	C25	1.390810
C25	H43	1.081371
C27	H45	1.085516
C27	H46	1.089263
C27	H44	1.089050
C28	C31	1.385352
C28	C30	1.388839
C30	C32	1.382315
C30	H47	1.081916
C31	C33	1.387026
C31	H48	1.082675
C32	C34	1.386050
C32	H49	1.081611
C33	C34	1.380912
C33	H50	1.082116
C35	H51	1.089313
C35	H52	1.089572
C35	H53	1.086052

Solvation input


CPCM Dielectric	-0.04654573Eh
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	-2299.38367901	Eh
Nuclear Repulsion	4438.90028088	Eh
Electronic Energy	-6738.28395990	Eh
One Electron Energy	-11992.82251413	Eh
Two Electron Energy	5254.53855424	Eh
Potential Energy	-4591.11370381	Eh
Kinetic Energy	2291.73002480	Eh
Virial Ratio	2.00333968
Dispersion correction	-0.034789657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.64077	-30.68448	-0.04371
y	-26.39153	24.08345	-2.30807
z	-9.48314	9.04413	-0.43901
μ [Debye]			5.97287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38367901	Eh
Final Single Point Energy	-2299.41846867
CPCM Dielectric	-0.04654573	Eh
Nuclear Repulsion	4438.90028088	Eh
Dispersion correction	-0.034789657	Eh

Report data

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