Indoxacarb_CONF355_gas

Title:	Indoxacarb_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346730
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_CONF355_gas
Cl	-4.215686	-4.260574	4.372961
F	2.515759	7.183980	-0.953122
F	0.397349	7.216892	-0.621389
F	1.233955	8.241882	-2.321238
O	1.317735	-3.575765	-0.670540
O	-2.115217	-4.111741	-1.394321
O	-0.296674	-4.754106	-2.527589
O	2.605708	0.032112	-1.901672
O	1.772621	-0.226472	1.648073
O	0.449625	1.580233	1.795742
O	1.190500	6.092750	-2.369419
N	-0.010716	-1.268749	-0.076311
N	1.068312	-1.252703	-0.880385
N	1.391866	0.971930	-0.199394
C	-0.034600	-3.710428	-0.364404
C	-0.298797	-4.652201	0.834638
C	-0.561869	-2.389776	0.144338
C	-1.434425	-3.977158	1.561825
C	-1.562768	-2.647718	1.164491
C	-0.811101	-4.246126	-1.575191
C	1.545241	-2.477266	-1.511305
C	-2.246072	-4.491188	2.553646
C	-2.479518	-1.802176	1.765244
C	-3.180219	-3.643539	3.137520
C	-3.300196	-2.310914	2.758953
C	1.769458	-0.080665	-1.042466
C	-2.969335	-4.645321	-2.402594
C	1.346922	2.287311	-0.747792
C	1.119131	0.820147	1.158970
C	2.522705	2.942308	-1.080497
C	0.122383	2.907073	-0.946611
C	2.477304	4.219330	-1.614719
C	0.070596	4.190608	-1.464002
C	1.250684	4.834176	-1.792828
C	1.416847	-0.631891	2.961880
C	1.332694	7.160137	-1.569398
H	-0.513257	-5.680863	0.540998
H	0.598330	-4.673689	1.459413
H	2.617224	-2.396185	-1.668850
H	1.060886	-2.607234	-2.484594
H	-2.162784	-5.519907	2.878370
H	-2.558505	-0.766559	1.462441
H	-4.034342	-1.680045	3.240019
H	-2.824667	-5.719270	-2.518812
H	-3.983021	-4.447707	-2.067516
H	-2.799627	-4.161410	-3.364041
H	3.474353	2.453990	-0.929876
H	-0.790262	2.388207	-0.689756
H	3.390254	4.724451	-1.897492
H	-0.879893	4.680707	-1.624676
H	1.616850	0.151091	3.692599
H	0.363933	-0.912082	3.017748
H	2.032636	-1.499743	3.181298

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	1.726047
F2	C36	1.334169
F3	C36	1.332971
F4	C36	1.321055
O5	C21	1.401908
O5	C15	1.393077
O6	C20	1.323439
O6	C27	1.425075
O7	C20	1.195718
O8	C26	1.204271
O9	C35	1.420221
O9	C29	1.327284
O10	C29	1.196431
O11	C36	1.341480
O11	C34	1.385672
N12	C17	1.268526
N12	N13	1.345769
N13	C26	1.375336
N13	C21	1.457764
N14	C28	1.425829
N14	C29	1.393763
N14	C26	1.400465
C15	C17	1.510282
C15	C16	1.547397
C15	C20	1.534904
C16	C18	1.508024
C16	H37	1.091038
C16	H38	1.093454
C17	C19	1.452255
C18	C22	1.380835
C18	C19	1.393469
C19	C23	1.384296
C21	H40	1.094889
C21	H39	1.086528
C22	H41	1.081964
C22	C24	1.389981
C23	H42	1.081865
C23	C25	1.385563
C24	C25	1.390538
C25	H43	1.080921
C27	H46	1.089656
C27	H45	1.085766
C27	H44	1.089863
C28	C30	1.386427
C28	C31	1.386770
C30	H47	1.080174
C30	C32	1.385005
C31	C33	1.384860
C31	H48	1.080795
C32	H49	1.081011
C32	C34	1.383602
C33	H50	1.081408
C33	C34	1.383804
C35	H52	1.090989
C35	H51	1.089501
C35	H53	1.086512

Total SCF energy

	Value	Units
Total Energy	-2299.35678818	Eh
Nuclear Repulsion	4160.08953349	Eh
Electronic Energy	-6459.44632167	Eh
One Electron Energy	-11433.93041423	Eh
Two Electron Energy	4974.48409256	Eh
Potential Energy	-4591.15592825	Eh
Kinetic Energy	2291.79914007	Eh
Virial Ratio	2.00329769
Dispersion correction	-0.031245940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.93185	1.80291	-1.12894
y	-39.50945	37.41562	-2.09383
z	-0.33700	0.82382	0.48682
μ [Debye]			6.17172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35678818	Eh
Final Single Point Energy	-2299.38803412
Nuclear Repulsion	4160.08953349	Eh
Dispersion correction	-0.031245940	Eh

Report data

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