Indoxacarb_CONF89_octanol

Title:	Indoxacarb_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346668
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_CONF89_octanol
Cl	-5.331747	-4.834708	2.986522
F	2.831604	7.242924	-1.592510
F	2.444216	8.160143	0.306892
F	0.864624	7.127562	-0.737273
O	1.687377	-3.520926	0.955920
O	-0.798214	-3.791961	-1.549227
O	1.380114	-4.299849	-1.647547
O	3.021826	0.031001	-0.539489
O	-1.128576	1.436902	-1.461806
O	-0.397452	-0.605382	-2.026655
O	2.525329	6.015776	0.238530
N	0.078299	-1.297441	0.677410
N	1.352904	-1.296373	0.180006
N	0.874545	0.798303	-0.741020
C	0.388259	-3.695642	0.467238
C	-0.359550	-4.834387	1.194975
C	-0.407423	-2.463243	0.800203
C	-1.686823	-4.221150	1.548900
C	-1.688476	-2.841737	1.352618
C	0.403267	-3.953968	-1.040069
C	2.324885	-2.346093	0.528620
C	-2.806637	-4.855475	2.055789
C	-2.795520	-2.065719	1.667281
C	-3.912667	-4.072473	2.356166
C	-3.921168	-2.692037	2.170740
C	1.835397	-0.162811	-0.384037
C	-0.966706	-4.037202	-2.949264
C	1.242687	2.158574	-0.531498
C	-0.254793	0.450103	-1.462568
C	1.355908	2.636304	0.764960
C	1.535292	2.985431	-1.603907
C	1.767226	3.938475	0.988926
C	1.940690	4.293827	-1.391897
C	2.057225	4.755516	-0.089716
C	-2.308944	1.256891	-2.246305
C	2.162654	7.107588	-0.445104
H	-0.455502	-5.742512	0.598931
H	0.192573	-5.100336	2.099673
H	2.949305	-2.011922	1.359863
H	2.958325	-2.524737	-0.342354
H	-2.822353	-5.925815	2.214128
H	-2.789726	-0.994329	1.514632
H	-4.802195	-2.114596	2.414813
H	-0.765921	-5.080549	-3.191399
H	-2.005689	-3.809374	-3.167435
H	-0.321053	-3.392611	-3.544445
H	1.121622	1.993984	1.603561
H	1.465230	2.610285	-2.616676
H	1.863213	4.317223	1.997818
H	2.185519	4.907159	-2.247119
H	-2.069408	1.086059	-3.295275
H	-2.912659	0.432142	-1.869024
H	-2.867571	2.183437	-2.152178

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	1.729780
F2	C36	1.335047
F3	C36	1.323876
F4	C36	1.330655
O5	C21	1.403294
O5	C15	1.398944
O6	C27	1.431306
O6	C20	1.314931
O7	C20	1.201205
O8	C26	1.212164
O9	C29	1.318055
O9	C35	1.428675
O10	C29	1.205236
O11	C34	1.383879
O11	C36	1.338261
N12	C17	1.268896
N12	N13	1.368221
N13	C21	1.472478
N13	C26	1.354956
N14	C28	1.424698
N14	C26	1.405138
N14	C29	1.384658
C15	C20	1.529357
C15	C16	1.544526
C15	C17	1.504255
C16	H38	1.092725
C16	C18	1.504319
C16	H37	1.090489
C17	C19	1.445516
C18	C22	1.383217
C18	C19	1.393309
C19	C23	1.388079
C21	H40	1.091676
C21	H39	1.092033
C22	H41	1.082103
C22	C24	1.388028
C23	C25	1.383050
C23	H42	1.082225
C24	C25	1.392860
C25	H43	1.081304
C27	H44	1.089733
C27	H45	1.085813
C27	H46	1.089314
C28	C31	1.385414
C28	C30	1.386307
C30	C32	1.383833
C30	H47	1.081997
C31	H48	1.082287
C31	C33	1.386072
C32	C34	1.383880
C32	H49	1.081909
C33	C34	1.386511
C33	H50	1.080519
C35	H51	1.089449
C35	H53	1.086007
C35	H52	1.089506

Solvation input


CPCM Dielectric	-0.04402995Eh
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	-2299.38503235	Eh
Nuclear Repulsion	4174.17851044	Eh
Electronic Energy	-6473.56354279	Eh
One Electron Energy	-11463.56599661	Eh
Two Electron Energy	4990.00245382	Eh
Potential Energy	-4591.10670157	Eh
Kinetic Energy	2291.72166922	Eh
Virial Ratio	2.00334393
Dispersion correction	-0.031096341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.99293	4.30826	-2.68466
y	-32.09381	31.38108	-0.71273
z	-10.51539	10.65047	0.13508
μ [Debye]			7.06860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38503235	Eh
Final Single Point Energy	-2299.41612869
CPCM Dielectric	-0.04402995	Eh
Nuclear Repulsion	4174.17851044	Eh
Dispersion correction	-0.031096341	Eh

Report data

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