Indoxacarb_CONF272_octanol

Title:	Indoxacarb_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346687
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_CONF272_octanol
Cl	-4.243217	-4.203975	4.225760
F	0.158742	6.926798	-0.639936
F	-0.778522	6.240212	-2.438806
F	0.562555	7.920576	-2.509377
O	1.412582	-3.602363	-0.693167
O	-2.022147	-3.505199	-1.522300
O	-0.316981	-4.430826	-2.635358
O	3.051288	-0.012835	-1.604380
O	2.203742	-0.302879	1.918384
O	0.892917	1.509726	2.092725
O	1.419914	5.974335	-2.205530
N	0.350871	-1.233037	0.159944
N	1.435024	-1.255414	-0.647261
N	1.844507	0.929711	0.097631
C	0.045654	-3.606465	-0.400883
C	-0.355826	-4.653290	0.664728
C	-0.319869	-2.304040	0.264151
C	-1.405480	-3.931805	1.469341
C	-1.361432	-2.556772	1.243207
C	-0.772327	-3.886388	-1.666360
C	1.787385	-2.452947	-1.405899
C	-2.291178	-4.459491	2.389576
C	-2.175856	-1.680815	1.942000
C	-3.117561	-3.575156	3.072108
C	-3.069804	-2.200483	2.864179
C	2.188135	-0.126560	-0.763554
C	-2.934571	-3.786713	-2.589173
C	1.718456	2.223148	-0.473203
C	1.568124	0.751753	1.446567
C	0.926311	2.400013	-1.599405
C	2.395804	3.302100	0.079257
C	0.817696	3.649791	-2.186350
C	2.263037	4.561457	-0.480827
C	1.479914	4.719387	-1.610825
C	1.848921	-0.739757	3.229722
C	0.354644	6.742604	-1.945006
H	-0.699844	-5.597265	0.240813
H	0.515353	-4.871463	1.288475
H	2.866267	-2.489328	-1.533803
H	1.316206	-2.409216	-2.393151
H	-2.336937	-5.523930	2.579797
H	-2.128557	-0.613329	1.769385
H	-3.727072	-1.542115	3.415635
H	-3.006203	-4.858068	-2.774754
H	-3.898994	-3.411920	-2.259166
H	-2.639747	-3.273949	-3.504309
H	0.386942	1.564893	-2.028018
H	3.032848	3.167009	0.943395
H	0.224925	3.774863	-3.082312
H	2.790433	5.405358	-0.055832
H	2.392033	-1.666898	3.389975
H	2.148111	-0.012802	3.984607
H	0.778620	-0.932011	3.310787

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	1.730153
F2	C36	1.332484
F3	C36	1.334279
F4	C36	1.322634
O5	C21	1.403432
O5	C15	1.397834
O6	C20	1.314575
O6	C27	1.431777
O7	C20	1.201129
O8	C26	1.210353
O9	C29	1.318662
O9	C35	1.427014
O10	C29	1.203307
O11	C34	1.390025
O11	C36	1.338996
N12	C17	1.267990
N12	N13	1.351839
N13	C26	1.361988
N13	C21	1.460745
N14	C29	1.388411
N14	C28	1.419408
N14	C26	1.405499
C15	C20	1.532606
C15	C16	1.546789
C15	C17	1.507378
C16	H37	1.090477
C16	C18	1.506558
C16	H38	1.093441
C17	C19	1.451647
C18	C22	1.381936
C18	C19	1.394200
C19	C23	1.385243
C21	H40	1.094801
C21	H39	1.087046
C22	H41	1.082270
C22	C24	1.389535
C23	H42	1.082386
C23	C25	1.385501
C24	C25	1.391129
C25	H43	1.081459
C27	H45	1.086041
C27	H44	1.089666
C27	H46	1.089643
C28	C31	1.388578
C28	C30	1.388202
C30	H47	1.082614
C30	C32	1.385008
C31	H48	1.082039
C31	C33	1.384666
C32	C34	1.383401
C32	H49	1.081558
C33	C34	1.383878
C33	H50	1.082098
C35	H52	1.089876
C35	H53	1.090448
C35	H51	1.086389

Solvation input


CPCM Dielectric	-0.04652048Eh
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	-2299.38780656	Eh
Nuclear Repulsion	4177.30215816	Eh
Electronic Energy	-6476.68996472	Eh
One Electron Energy	-11468.49705650	Eh
Two Electron Energy	4991.80709177	Eh
Potential Energy	-4591.10612500	Eh
Kinetic Energy	2291.71831844	Eh
Virial Ratio	2.00334661
Dispersion correction	-0.031163634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03399	-5.46141	-1.42742
y	-35.74908	33.23941	-2.50967
z	2.30371	-1.57837	0.72534
μ [Debye]			7.56675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38780656	Eh
Final Single Point Energy	-2299.41897019
CPCM Dielectric	-0.04652048	Eh
Nuclear Repulsion	4177.30215816	Eh
Dispersion correction	-0.031163634	Eh

Report data

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