Indoxacarb_CONF298_gas

Title:	Indoxacarb_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346737
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_CONF298_gas
Cl	-5.663798	-4.161230	2.665260
F	2.067893	7.296536	-1.329199
F	2.041873	8.315002	0.566528
F	0.326923	7.186338	-0.083668
O	1.593697	-3.228250	1.136025
O	1.414152	-4.961718	-0.887626
O	-0.561741	-4.117124	-1.509925
O	3.114075	0.081444	-0.609160
O	-0.007995	-0.492688	-2.313668
O	-1.039281	1.443365	-1.830109
O	2.189587	6.169713	0.584807
N	0.025321	-1.142237	0.323376
N	1.348927	-1.136463	0.049099
N	1.018750	0.955591	-0.964866
C	0.319097	-3.539390	0.653143
C	-0.484667	-4.424627	1.632336
C	-0.486730	-2.271320	0.585974
C	-1.860031	-3.808472	1.608160
C	-1.837597	-2.541099	1.030580
C	0.333410	-4.218633	-0.719637
C	2.244785	-2.259997	0.372034
C	-3.034747	-4.323496	2.121226
C	-2.980797	-1.759551	0.966979
C	-4.179338	-3.540961	2.041716
C	-4.162603	-2.269802	1.475139
C	1.916781	-0.033988	-0.527490
C	1.517120	-5.674483	-2.118107
C	1.301992	2.304802	-0.604355
C	-0.120531	0.684977	-1.709887
C	0.527459	2.928693	0.362680
C	2.360267	2.979866	-1.193308
C	0.802849	4.232474	0.737224
C	2.649963	4.280709	-0.812570
C	1.865789	4.894784	0.147621
C	-1.172946	-0.987565	-2.961425
C	1.658889	7.217813	-0.062521
H	-0.478025	-5.482851	1.367197
H	-0.038587	-4.337892	2.626740
H	3.074799	-1.891851	0.972549
H	2.650661	-2.671917	-0.559645
H	-3.073333	-5.304477	2.575807
H	-2.952703	-0.773949	0.520574
H	-5.074010	-1.690310	1.431294
H	2.454031	-6.221119	-2.067694
H	0.690661	-6.373641	-2.243938
H	1.535426	-4.995007	-2.970012
H	-0.290045	2.391851	0.822945
H	2.964939	2.487572	-1.940980
H	0.209771	4.721967	1.497355
H	3.488227	4.803847	-1.251453
H	-1.476826	-0.339530	-3.783099
H	-0.907464	-1.969454	-3.340120
H	-2.003226	-1.091754	-2.262233

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	1.725446
F2	C36	1.333400
F3	C36	1.321440
F4	C36	1.332506
O5	C21	1.394673
O5	C15	1.398066
O6	C27	1.425735
O6	C20	1.322270
O7	C20	1.198397
O8	C26	1.205615
O9	C29	1.328198
O9	C35	1.421831
O10	C29	1.197375
O11	C36	1.341338
O11	C34	1.386153
N12	C17	1.267274
N12	N13	1.351737
N13	C21	1.472813
N13	C26	1.367613
N14	C28	1.424979
N14	C26	1.406067
N14	C29	1.387894
C15	C17	1.503952
C15	C16	1.545477
C15	C20	1.531699
C16	C18	1.507268
C16	H38	1.093320
C16	H37	1.090954
C17	C19	1.447514
C18	C22	1.381464
C18	C19	1.392960
C19	C23	1.386279
C21	H39	1.088611
C21	H40	1.096558
C22	H41	1.081876
C22	C24	1.388802
C23	H42	1.082348
C23	C25	1.383925
C24	C25	1.391810
C25	H43	1.080924
C27	H46	1.089846
C27	H44	1.085889
C27	H45	1.089812
C28	C31	1.386551
C28	C30	1.387191
C30	C32	1.384185
C30	H47	1.080905
C31	C33	1.386029
C31	H48	1.080275
C32	C34	1.384243
C32	H49	1.081270
C33	H50	1.081193
C33	C34	1.383468
C35	H52	1.085356
C35	H51	1.089697
C35	H53	1.090454

Total SCF energy

	Value	Units
Total Energy	-2299.35587018	Eh
Nuclear Repulsion	4168.49547461	Eh
Electronic Energy	-6467.85134479	Eh
One Electron Energy	-11451.00296251	Eh
Two Electron Energy	4983.15161772	Eh
Potential Energy	-4591.14556122	Eh
Kinetic Energy	2291.78969104	Eh
Virial Ratio	2.00330143
Dispersion correction	-0.031668691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.53070	-4.42802	0.10268
y	-42.82502	39.98813	-2.83688
z	-11.19645	11.16007	-0.03638
μ [Debye]			7.21610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35587018	Eh
Final Single Point Energy	-2299.38753888
Nuclear Repulsion	4168.49547461	Eh
Dispersion correction	-0.031668691	Eh

Report data

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