Indoxacarb_CONF260_octanol

Title:	Indoxacarb_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346690
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_CONF260_octanol
Cl	-4.205169	-4.142001	4.293513
F	-0.604172	6.489124	-2.293068
F	0.822681	8.098606	-2.388493
F	0.446315	7.087312	-0.524735
O	1.475872	-3.566003	-0.606742
O	-1.941783	-3.969335	-1.438940
O	-0.112016	-4.725334	-2.476874
O	2.926382	0.043997	-1.682413
O	1.914799	-0.229246	1.849793
O	0.569038	1.564145	1.897146
O	1.583924	6.100788	-2.163168
N	0.206879	-1.228270	0.015513
N	1.326298	-1.234598	-0.742133
N	1.660807	0.969389	-0.019380
C	0.111553	-3.664540	-0.324565
C	-0.208097	-4.610151	0.858211
C	-0.389113	-2.334859	0.185647
C	-1.347420	-3.911784	1.553818
C	-1.439278	-2.577655	1.159741
C	-0.648356	-4.172148	-1.555429
C	1.752562	-2.452628	-1.417238
C	-2.196229	-4.413576	2.521971
C	-2.361578	-1.715416	1.728804
C	-3.127727	-3.544943	3.077993
C	-3.221269	-2.210691	2.696435
C	2.047753	-0.082988	-0.859037
C	-2.791961	-4.484111	-2.470120
C	1.639889	2.279810	-0.566665
C	1.297496	0.804550	1.314563
C	0.912062	2.533310	-1.720523
C	2.349195	3.301244	0.050742
C	0.889825	3.808132	-2.262025
C	2.306197	4.584484	-0.466868
C	1.575645	4.822189	-1.617855
C	1.473812	-0.646531	3.141853
C	0.574907	6.920456	-1.840736
H	-0.440925	-5.630231	0.550523
H	0.665451	-4.655791	1.514288
H	2.827543	-2.420420	-1.572840
H	1.257018	-2.521209	-2.390860
H	-2.134543	-5.444809	2.844480
H	-2.423795	-0.679376	1.422180
H	-3.960369	-1.564212	3.149675
H	-3.805021	-4.231999	-2.171731
H	-2.571206	-4.020463	-3.430944
H	-2.698311	-5.566340	-2.554247
H	0.353711	1.740555	-2.201825
H	2.939669	3.102782	0.935952
H	0.342407	3.999070	-3.175336
H	2.859041	5.383163	0.009965
H	0.402018	-0.847031	3.152448
H	2.012484	-1.565295	3.356566
H	1.713930	0.097598	3.901145

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	1.730563
F2	C36	1.334496
F3	C36	1.322674
F4	C36	1.332755
O5	C21	1.404658
O5	C15	1.396675
O6	C20	1.314403
O6	C27	1.432176
O7	C20	1.201140
O8	C26	1.210811
O9	C35	1.427591
O9	C29	1.317675
O10	C29	1.202929
O11	C34	1.390054
O11	C36	1.339378
N12	C17	1.268342
N12	N13	1.351727
N13	C26	1.363954
N13	C21	1.456388
N14	C28	1.420268
N14	C29	1.392326
N14	C26	1.400803
C15	C17	1.509647
C15	C16	1.547681
C15	C20	1.533021
C16	C18	1.506533
C16	H37	1.090616
C16	H38	1.093438
C17	C19	1.452810
C18	C22	1.381880
C18	C19	1.394143
C19	C23	1.384892
C21	H40	1.094626
C21	H39	1.086662
C22	H41	1.082247
C22	C24	1.389738
C23	H42	1.082251
C23	C25	1.385884
C24	C25	1.390886
C25	H43	1.081495
C27	H45	1.089443
C27	H44	1.085766
C27	H46	1.089526
C28	C31	1.388393
C28	C30	1.387582
C30	C32	1.385240
C30	H47	1.082528
C31	H48	1.082425
C31	C33	1.384368
C32	C34	1.383335
C32	H49	1.081786
C33	H50	1.082079
C33	C34	1.383828
C35	H53	1.089912
C35	H52	1.086461
C35	H51	1.090438

Solvation input


CPCM Dielectric	-0.04672535Eh
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	-2299.38780750	Eh
Nuclear Repulsion	4172.18681192	Eh
Electronic Energy	-6471.57461942	Eh
One Electron Energy	-11458.33453141	Eh
Two Electron Energy	4986.75991199	Eh
Potential Energy	-4591.10497760	Eh
Kinetic Energy	2291.71717010	Eh
Virial Ratio	2.00334711
Dispersion correction	-0.031394624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.67503	-4.08114	-1.40611
y	-37.91771	35.26677	-2.65094
z	1.88184	-1.09349	0.78835
μ [Debye]			7.88619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3878075	Eh
Final Single Point Energy	-2299.41920212
CPCM Dielectric	-0.04672535	Eh
Nuclear Repulsion	4172.18681192	Eh
Dispersion correction	-0.031394624	Eh

Report data

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