Indoxacarb_CONF284_octanol

Title:	Indoxacarb_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346684
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_CONF284_octanol
Cl	-4.210919	-4.131201	4.257476
F	0.210396	6.962186	-0.608405
F	-0.876405	6.180783	-2.280457
F	0.442102	7.857090	-2.556904
O	1.401329	-3.605461	-0.715948
O	-2.038666	-3.439646	-1.519898
O	-0.354970	-4.369220	-2.662096
O	3.108542	-0.039206	-1.601033
O	2.272710	-0.322462	1.915986
O	0.975474	1.499313	2.103125
O	1.339042	5.935368	-2.227483
N	0.392477	-1.222706	0.163452
N	1.472346	-1.259171	-0.648493
N	1.913447	0.917951	0.102060
C	0.035409	-3.583529	-0.417934
C	-0.383350	-4.632814	0.638945
C	-0.299604	-2.280514	0.261477
C	-1.407901	-3.896223	1.462124
C	-1.338039	-2.520632	1.246958
C	-0.794516	-3.832486	-1.681642
C	1.801273	-2.457330	-1.416815
C	-2.291771	-4.412750	2.390576
C	-2.124354	-1.633635	1.963933
C	-3.089751	-3.517056	3.091980
C	-3.016188	-2.142016	2.894234
C	2.242961	-0.142069	-0.761678
C	-2.962894	-3.689288	-2.584348
C	1.754342	2.204525	-0.475544
C	1.641702	0.738525	1.450867
C	0.942025	2.357696	-1.591013
C	2.416209	3.300955	0.060695
C	0.794113	3.602276	-2.179880
C	2.247013	4.554598	-0.503120
C	1.440021	4.689306	-1.619497
C	1.917660	-0.763935	3.225494
C	0.293140	6.710295	-1.915115
H	-0.754588	-5.562721	0.206905
H	0.487388	-4.880773	1.252059
H	2.879550	-2.515304	-1.542483
H	1.333757	-2.394568	-2.404726
H	-2.357739	-5.477490	2.573237
H	-2.055713	-0.565974	1.799645
H	-3.651117	-1.474735	3.460962
H	-3.036976	-4.754172	-2.802130
H	-3.923337	-3.324544	-2.232712
H	-2.677628	-3.148791	-3.486303
H	0.415493	1.508251	-2.007301
H	3.069690	3.183336	0.915000
H	0.184213	3.712714	-3.066242
H	2.765502	5.410739	-0.092052
H	2.458170	-1.693300	3.381703
H	2.219026	-0.041407	3.983698
H	0.846909	-0.953882	3.306140

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	1.729905
F2	C36	1.333337
F3	C36	1.334801
F4	C36	1.322581
O5	C21	1.403344
O5	C15	1.398224
O6	C20	1.314684
O6	C27	1.431633
O7	C20	1.201072
O8	C26	1.210094
O9	C29	1.319166
O9	C35	1.426804
O10	C29	1.203370
O11	C34	1.390149
O11	C36	1.338655
N12	C17	1.267889
N12	N13	1.351555
N13	C26	1.361828
N13	C21	1.460855
N14	C29	1.387559
N14	C28	1.419230
N14	C26	1.406508
C15	C20	1.532225
C15	C16	1.547046
C15	C17	1.507210
C16	H37	1.090506
C16	C18	1.506617
C16	H38	1.093424
C17	C19	1.451612
C18	C22	1.382045
C18	C19	1.394069
C19	C23	1.385319
C21	H40	1.094750
C21	H39	1.087122
C22	H41	1.082307
C22	C24	1.389607
C23	H42	1.082406
C23	C25	1.385380
C24	C25	1.391133
C25	H43	1.081471
C27	H45	1.085881
C27	H44	1.089447
C27	H46	1.089512
C28	C31	1.388445
C28	C30	1.388377
C30	H47	1.082630
C30	C32	1.384782
C31	H48	1.081993
C31	C33	1.384968
C32	C34	1.383062
C32	H49	1.081579
C33	C34	1.384081
C33	H50	1.082028
C35	H52	1.089836
C35	H53	1.090455
C35	H51	1.086403

Solvation input


CPCM Dielectric	-0.04645782Eh
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	-2299.38771564	Eh
Nuclear Repulsion	4181.18150619	Eh
Electronic Energy	-6480.56922183	Eh
One Electron Energy	-11476.22835165	Eh
Two Electron Energy	4995.65912982	Eh
Potential Energy	-4591.10395781	Eh
Kinetic Energy	2291.71624216	Eh
Virial Ratio	2.00334748
Dispersion correction	-0.031207329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23367	-5.68288	-1.44921
y	-35.57597	33.07717	-2.49880
z	2.01904	-1.31586	0.70318
μ [Debye]			7.55674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38771564	Eh
Final Single Point Energy	-2299.41892297
CPCM Dielectric	-0.04645782	Eh
Nuclear Repulsion	4181.18150619	Eh
Dispersion correction	-0.031207329	Eh

Report data

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