Indoxacarb_CONF27_gas

Title:	Indoxacarb_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346742
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_CONF27_gas
Cl	-5.402754	0.744997	-1.144615
F	-2.438277	3.477207	0.084842
F	-3.115190	3.940956	2.074059
F	-2.524070	1.928696	1.565457
O	0.651842	-2.983181	1.253601
O	-1.138048	-3.644280	-1.744979
O	0.130839	-5.001563	-0.500474
O	4.280671	-1.435428	0.937068
O	5.283232	0.275966	-0.916718
O	4.671389	2.308045	-0.197297
O	-1.022028	3.552948	1.801178
N	1.166171	-0.911206	-0.463737
N	2.166437	-1.551761	0.177775
N	3.317546	0.496692	0.131449
C	-0.302273	-2.748184	0.266482
C	-1.706881	-2.464114	0.842687
C	0.021016	-1.456897	-0.451728
C	-2.246221	-1.393633	-0.069357
C	-1.226293	-0.802852	-0.812437
C	-0.389386	-3.942050	-0.694617
C	1.953357	-2.876236	0.744633
C	-3.542426	-0.929727	-0.163195
C	-1.480419	0.272815	-1.645719
C	-3.791856	0.140285	-1.012323
C	-2.778659	0.744499	-1.747392
C	3.334991	-0.878489	0.445240
C	-1.343229	-4.672952	-2.708858
C	2.236116	1.311081	0.564035
C	4.478333	1.131109	-0.310963
C	1.682432	2.252395	-0.292850
C	1.711732	1.144704	1.835794
C	0.596188	3.005915	0.107606
C	0.598627	1.869811	2.230773
C	0.049104	2.792243	1.362792
C	6.549424	0.776732	-1.320158
C	-2.250867	3.219583	1.382784
H	-2.340268	-3.350283	0.904546
H	-1.589193	-2.075407	1.857769
H	2.646157	-3.022213	1.568346
H	2.154010	-3.636520	-0.016111
H	-4.345109	-1.370840	0.412688
H	-0.681576	0.736370	-2.208166
H	-3.010491	1.577664	-2.395387
H	-1.843204	-5.536912	-2.270606
H	-1.974645	-4.237549	-3.477887
H	-0.400631	-4.998578	-3.149234
H	2.090049	2.389451	-1.284189
H	2.161386	0.441587	2.525281
H	0.179396	3.752240	-0.554135
H	0.178417	1.736639	3.218328
H	7.081886	-0.072499	-1.738331
H	6.450946	1.555886	-2.076164
H	7.110299	1.174909	-0.474840

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	1.725738
F2	C36	1.336468
F3	C36	1.321096
F4	C36	1.332066
O5	C21	1.401580
O5	C15	1.392826
O6	C20	1.323791
O6	C27	1.424545
O7	C20	1.196200
O8	C26	1.202658
O9	C35	1.420131
O9	C29	1.321390
O10	C29	1.198069
O11	C34	1.384983
O11	C36	1.340235
N12	N13	1.349956
N12	C17	1.268583
N13	C21	1.456353
N13	C26	1.374900
N14	C26	1.410635
N14	C28	1.421215
N14	C29	1.394862
C15	C17	1.512535
C15	C16	1.544549
C15	C20	1.535127
C16	H38	1.093314
C16	C18	1.506201
C16	H37	1.091009
C17	C19	1.453845
C18	C22	1.379914
C18	C19	1.393357
C19	C23	1.384196
C21	H39	1.086179
C21	H40	1.094086
C22	C24	1.388582
C22	H41	1.081907
C23	C25	1.385009
C23	H42	1.081379
C24	C25	1.389953
C25	H43	1.080651
C27	H45	1.086125
C27	H44	1.090168
C27	H46	1.090163
C28	C31	1.385652
C28	C30	1.388125
C30	H47	1.080597
C30	C32	1.381334
C31	C33	1.385926
C31	H48	1.082569
C32	C34	1.385802
C32	H49	1.081026
C33	C34	1.380669
C33	H50	1.081469
C35	H52	1.090103
C35	H53	1.089811
C35	H51	1.086084

Total SCF energy

	Value	Units
Total Energy	-2299.35369136	Eh
Nuclear Repulsion	4450.81545869	Eh
Electronic Energy	-6750.16915005	Eh
One Electron Energy	-12015.76360360	Eh
Two Electron Energy	5265.59445355	Eh
Potential Energy	-4591.17716140	Eh
Kinetic Energy	2291.82347004	Eh
Virial Ratio	2.00328569
Dispersion correction	-0.034930261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.11526	-28.61521	-0.49995
y	-23.97772	23.01040	-0.96731
z	-10.75858	9.55655	-1.20204
μ [Debye]			4.12253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35369136	Eh
Final Single Point Energy	-2299.38862162
Nuclear Repulsion	4450.81545869	Eh
Dispersion correction	-0.034930261	Eh

Report data

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