Indoxacarb_CONF357_gas

Title:	Indoxacarb_CONF357_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346728
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_CONF357_gas
Cl	-4.286298	-4.486672	4.159409
F	0.392380	7.257638	-0.641994
F	1.232805	8.276868	-2.343491
F	2.512496	7.238759	-0.959192
O	1.461314	-3.540140	-0.592795
O	-1.921130	-4.254201	-1.430784
O	-0.042774	-4.636603	-2.582732
O	2.686377	0.110196	-1.737664
O	1.639579	-0.092813	1.781924
O	0.245031	1.664740	1.777786
O	1.205618	6.127191	-2.376461
N	0.039625	-1.279451	-0.023345
N	1.156967	-1.219653	-0.769947
N	1.345356	1.036093	-0.127483
C	0.102027	-3.717405	-0.349325
C	-0.183626	-4.684380	0.823724
C	-0.486695	-2.420249	0.155726
C	-1.374144	-4.058503	1.504743
C	-1.526343	-2.726777	1.122799
C	-0.608600	-4.248036	-1.603329
C	1.705071	-2.417659	-1.396071
C	-2.217670	-4.616995	2.443932
C	-2.500253	-1.923034	1.689984
C	-3.208522	-3.811586	2.992614
C	-3.353101	-2.476531	2.631573
C	1.811242	-0.019849	-0.919981
C	-2.711610	-4.793717	-2.486544
C	1.316733	2.341412	-0.702603
C	0.984483	0.911373	1.214355
C	0.098479	2.949378	-0.967002
C	2.501910	3.001071	-0.991409
C	0.062362	4.226086	-1.502327
C	2.472397	4.269717	-1.546133
C	1.251281	4.874556	-1.785869
C	1.206115	-0.468745	3.081214
C	1.333919	7.201428	-1.583218
H	-0.348251	-5.715813	0.509026
H	0.683433	-4.681940	1.489890
H	2.781997	-2.304900	-1.485106
H	1.284418	-2.538759	-2.398899
H	-2.116906	-5.648650	2.754054
H	-2.599596	-0.885346	1.400046
H	-4.132253	-1.879202	3.083827
H	-2.451655	-5.832889	-2.687276
H	-3.740964	-4.733753	-2.146618
H	-2.593920	-4.218257	-3.404361
H	-0.822454	2.428925	-0.745923
H	3.449882	2.524087	-0.790603
H	-0.883262	4.707271	-1.711535
H	3.394709	4.775700	-1.794793
H	1.320206	0.346335	3.794915
H	0.164370	-0.792314	3.071649
H	1.838545	-1.301405	3.376081

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	1.725906
F2	C36	1.332501
F3	C36	1.320913
F4	C36	1.334109
O5	C21	1.401654
O5	C15	1.392251
O6	C20	1.323837
O6	C27	1.424979
O7	C20	1.195982
O8	C26	1.204732
O9	C35	1.420342
O9	C29	1.326527
O10	C29	1.196581
O11	C36	1.341522
O11	C34	1.385633
N12	C17	1.269054
N12	N13	1.345156
N13	C26	1.374815
N13	C21	1.458653
N14	C28	1.426688
N14	C29	1.395103
N14	C26	1.400042
C15	C17	1.511385
C15	C16	1.546830
C15	C20	1.535932
C16	C18	1.507595
C16	H37	1.090867
C16	H38	1.093423
C17	C19	1.452604
C18	C22	1.380408
C18	C19	1.393750
C19	C23	1.384270
C21	H40	1.094202
C21	H39	1.086467
C22	C24	1.389793
C22	H41	1.081962
C23	H42	1.082003
C23	C25	1.385748
C24	C25	1.390549
C25	H43	1.080932
C27	H44	1.089839
C27	H45	1.085686
C27	H46	1.089676
C28	C31	1.386796
C28	C30	1.386965
C30	C32	1.384868
C30	H47	1.080678
C31	H48	1.080041
C31	C33	1.384938
C32	H49	1.081440
C32	C34	1.383632
C33	H50	1.080976
C33	C34	1.383629
C35	H52	1.090881
C35	H51	1.089377
C35	H53	1.086387

Total SCF energy

	Value	Units
Total Energy	-2299.35684619	Eh
Nuclear Repulsion	4153.80249175	Eh
Electronic Energy	-6453.15933794	Eh
One Electron Energy	-11421.40116361	Eh
Two Electron Energy	4968.24182566	Eh
Potential Energy	-4591.15178008	Eh
Kinetic Energy	2291.79493389	Eh
Virial Ratio	2.00329956
Dispersion correction	-0.031021851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.50805	1.41920	-1.08885
y	-39.35306	37.17049	-2.18257
z	0.13179	0.36881	0.50060
μ [Debye]			6.32893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35684619	Eh
Final Single Point Energy	-2299.38786804
Nuclear Repulsion	4153.80249175	Eh
Dispersion correction	-0.031021851	Eh

Report data

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