Indoxacarb_CONF102_octanol

Title:	Indoxacarb_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346702
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_CONF102_octanol
Cl	-5.662470	-4.982425	1.934534
F	2.711052	8.173367	-0.248328
F	3.094066	6.478060	1.023433
F	1.131311	7.349318	0.949440
O	1.540409	-3.152680	1.648038
O	-0.211670	-3.979460	-1.316630
O	1.955834	-4.243550	-0.825729
O	2.960323	0.324344	0.062721
O	-0.831702	1.132623	-2.165416
O	0.093435	-0.906948	-2.099248
O	1.903459	6.281046	-0.846437
N	-0.097680	-1.151929	0.687287
N	1.258942	-1.071682	0.528949
N	0.903149	0.809658	-0.814159
C	0.423130	-3.515653	0.889147
C	-0.403210	-4.631515	1.564469
C	-0.515275	-2.340402	0.843574
C	-1.817726	-4.129145	1.471627
C	-1.867088	-2.787340	1.097776
C	0.833167	-3.946890	-0.519345
C	2.185430	-1.981234	1.225011
C	-2.983050	-4.823682	1.739862
C	-3.073045	-2.106911	1.001000
C	-4.184821	-4.138469	1.624564
C	-4.244270	-2.794493	1.264488
C	1.792504	0.022867	-0.064996
C	-0.001707	-4.377203	-2.675696
C	1.143610	2.215345	-0.807891
C	0.037779	0.240004	-1.734526
C	1.744459	2.830829	-1.896345
C	0.796597	2.960385	0.305760
C	1.992436	4.190271	-1.868236
C	1.044143	4.325217	0.348357
C	1.643451	4.927364	-0.746184
C	-1.765711	0.697628	-3.155178
C	2.202107	7.041964	0.212997
H	-0.266548	-5.612520	1.108037
H	-0.095676	-4.717839	2.609656
H	2.573374	-1.499726	2.124676
H	3.016948	-2.198263	0.551454
H	-2.961282	-5.866778	2.027058
H	-3.105884	-1.064506	0.711986
H	-5.199216	-2.293232	1.185144
H	-0.962714	-4.265369	-3.168825
H	0.733942	-3.741286	-3.166486
H	0.317015	-5.417631	-2.733306
H	2.028796	2.250234	-2.764790
H	0.321848	2.480565	1.151773
H	2.463058	4.678197	-2.711738
H	0.742320	4.877267	1.227262
H	-2.397541	-0.105898	-2.777328
H	-2.382122	1.564000	-3.377595
H	-1.261470	0.371380	-4.064372

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	1.729679
F2	C36	1.323601
F3	C36	1.330558
F4	C36	1.335447
O5	C21	1.402601
O5	C15	1.398563
O6	C27	1.431553
O6	C20	1.314690
O7	C20	1.200941
O8	C26	1.212848
O9	C29	1.318496
O9	C35	1.428714
O10	C29	1.204831
O11	C36	1.338128
O11	C34	1.382067
N12	C17	1.269362
N12	N13	1.368186
N13	C21	1.473149
N13	C26	1.354805
N14	C28	1.426119
N14	C26	1.404008
N14	C29	1.385802
C15	C20	1.529034
C15	C16	1.544035
C15	C17	1.504625
C16	C18	1.503945
C16	H38	1.092907
C16	H37	1.090586
C17	C19	1.446295
C18	C19	1.393787
C18	C22	1.382864
C19	C23	1.388050
C21	H39	1.091672
C21	H40	1.091880
C22	H41	1.082130
C22	C24	1.388187
C23	H42	1.082227
C23	C25	1.383460
C24	C25	1.392645
C25	H43	1.081425
C27	H46	1.089676
C27	H44	1.085918
C27	H45	1.089240
C28	C30	1.387290
C28	C31	1.384096
C30	H47	1.082652
C30	C32	1.382160
C31	H48	1.082290
C31	C33	1.387754
C32	H49	1.082152
C32	C34	1.387118
C33	H50	1.080893
C33	C34	1.385558
C35	H53	1.089647
C35	H52	1.086293
C35	H51	1.089786

Solvation input


CPCM Dielectric	-0.04359235Eh
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	-2299.38501799	Eh
Nuclear Repulsion	4176.55999801	Eh
Electronic Energy	-6475.94501600	Eh
One Electron Energy	-11468.44719509	Eh
Two Electron Energy	4992.50217909	Eh
Potential Energy	-4591.09179767	Eh
Kinetic Energy	2291.70677968	Eh
Virial Ratio	2.00335045
Dispersion correction	-0.031140172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.00893	2.37777	-2.63116
y	-32.66614	31.76179	-0.90436
z	-15.76712	15.01450	-0.75262
μ [Debye]			7.32607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38501799	Eh
Final Single Point Energy	-2299.41615816
CPCM Dielectric	-0.04359235	Eh
Nuclear Repulsion	4176.55999801	Eh
Dispersion correction	-0.031140172	Eh

Report data

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