Indoxacarb_CONF304_gas

Title:	Indoxacarb_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346734
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_CONF304_gas
Cl	-5.947272	-4.269736	0.205379
F	0.845187	8.250828	0.833734
F	2.309076	6.795597	1.447424
F	0.232918	6.455308	1.856614
O	1.084776	-2.616235	2.160227
O	0.263436	-4.560658	-0.690645
O	2.045618	-4.705433	0.654772
O	3.155328	0.481069	0.568570
O	1.409941	-0.898104	-2.234743
O	0.109267	0.852746	-2.771962
O	0.931773	6.402474	-0.256204
N	0.097074	-1.055406	0.153981
N	1.367094	-0.881674	0.575393
N	1.470745	0.909952	-0.936643
C	0.224177	-3.232768	1.250915
C	-0.960869	-3.946524	1.941443
C	-0.451328	-2.163011	0.435888
C	-2.139990	-3.589756	1.072741
C	-1.839187	-2.523545	0.228244
C	0.977153	-4.244302	0.380144
C	2.017243	-1.774622	1.550669
C	-3.406688	-4.140141	1.079389
C	-2.797123	-1.975781	-0.609792
C	-4.358404	-3.597547	0.224908
C	-4.068150	-2.524751	-0.612277
C	2.089111	0.178001	0.098881
C	0.807129	-5.548519	-1.561615
C	1.341546	2.316221	-0.753776
C	0.900541	0.318752	-2.048504
C	0.097774	2.855510	-0.458453
C	2.453661	3.136863	-0.858995
C	-0.038425	4.220294	-0.274053
C	2.326219	4.502628	-0.661954
C	1.079826	5.030048	-0.375531
C	0.779825	-1.696436	-3.223426
C	1.079590	6.956467	0.955793
H	-0.814029	-5.021014	2.060189
H	-1.080417	-3.524384	2.942829
H	2.457925	-1.168595	2.339742
H	2.815548	-2.333098	1.051964
H	-3.662769	-4.966734	1.728690
H	-2.555262	-1.141628	-1.256007
H	-4.835879	-2.128123	-1.261702
H	0.081331	-5.673429	-2.359698
H	1.762016	-5.228300	-1.978549
H	0.950932	-6.498214	-1.046676
H	-0.762586	2.206358	-0.374540
H	3.418278	2.708735	-1.089975
H	-1.007435	4.651811	-0.064340
H	3.186612	5.151131	-0.752659
H	0.816219	-1.227916	-4.206351
H	1.333219	-2.631685	-3.247226
H	-0.260254	-1.901260	-2.964910

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	1.725318
F2	C36	1.321065
F3	C36	1.333873
F4	C36	1.333976
O5	C21	1.396198
O5	C15	1.395561
O6	C27	1.424802
O6	C20	1.325165
O7	C20	1.195692
O8	C26	1.203859
O9	C29	1.332258
O9	C35	1.418406
O10	C29	1.197771
O11	C34	1.385537
O11	C36	1.340781
N12	C17	1.267677
N12	N13	1.349341
N13	C21	1.473504
N13	C26	1.367949
N14	C29	1.382348
N14	C28	1.423982
N14	C26	1.410829
C15	C17	1.504977
C15	C16	1.546160
C15	C20	1.532454
C16	C18	1.507399
C16	H37	1.090959
C16	H38	1.093283
C17	C19	1.448880
C18	C22	1.381120
C18	C19	1.393005
C19	C23	1.385637
C21	H39	1.088166
C21	H40	1.094483
C22	H41	1.081862
C22	C24	1.389356
C23	H42	1.082544
C23	C25	1.384516
C24	C25	1.391408
C25	H43	1.080960
C27	H46	1.089845
C27	H45	1.090038
C27	H44	1.085966
C28	C31	1.386118
C28	C30	1.387450
C30	C32	1.383903
C30	H47	1.081045
C31	H48	1.080339
C31	C33	1.385778
C32	H49	1.081280
C32	C34	1.384372
C33	C34	1.383367
C33	H50	1.081231
C35	H53	1.091122
C35	H52	1.086969
C35	H51	1.089485

Total SCF energy

	Value	Units
Total Energy	-2299.35588649	Eh
Nuclear Repulsion	4195.26691327	Eh
Electronic Energy	-6494.62279976	Eh
One Electron Energy	-11504.04433397	Eh
Two Electron Energy	5009.42153421	Eh
Potential Energy	-4591.15297377	Eh
Kinetic Energy	2291.79708728	Eh
Virial Ratio	2.00329820
Dispersion correction	-0.032078297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.86361	-7.64222	-0.77861
y	-41.12293	38.66831	-2.45462
z	-14.08521	13.48383	-0.60139
μ [Debye]			6.72163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35588649	Eh
Final Single Point Energy	-2299.38796479
Nuclear Repulsion	4195.26691327	Eh
Dispersion correction	-0.032078297	Eh

Report data

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