Lufenuron_CONF24_gas

Title:	Lufenuron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343580
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H8Cl2F8N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Lufenuron_CONF24_gas
Cl	2.578309	-1.816638	-2.074554
Cl	-0.724413	2.534146	0.849109
F	6.281179	1.342411	-0.724849
F	4.340381	1.101986	1.209830
F	4.026109	-0.963265	0.683973
F	8.108062	-0.340007	0.175861
F	6.644917	-1.703288	0.973084
F	6.885019	0.255447	1.840872
F	-6.062602	0.451520	2.564731
F	-6.352356	-0.411987	-2.010813
O	3.652425	0.617155	-0.844922
O	-2.243619	-2.078614	-0.982873
O	-4.168307	1.295279	0.446082
N	-1.861647	0.084636	-0.326902
N	-3.993537	-0.854076	-0.289554
C	5.870180	0.105565	-0.318995
C	4.431533	0.222198	0.195295
C	2.293591	0.479731	-0.703024
C	-0.482801	0.177489	-0.479144
C	6.885906	-0.422371	0.698951
C	1.657543	-0.626097	-1.245096
C	1.543461	1.448827	-0.066025
C	0.173763	1.299732	0.041731
C	0.287365	-0.777107	-1.142467
C	-2.623174	-1.011778	-0.567234
C	-6.153950	0.014890	0.274876
C	-4.680771	0.240386	0.154497
C	-6.796958	0.164093	1.496297
C	-6.946156	-0.289580	-0.822470
C	-8.158903	-0.008756	1.637404
C	-8.311966	-0.459595	-0.730630
C	-8.908072	-0.319487	0.512854
H	5.866053	-0.575859	-1.176190
H	2.023029	2.328255	0.339755
H	-0.177688	-1.650481	-1.567734
H	-2.345856	0.892470	0.057210
H	-4.512732	-1.699257	-0.474882
H	-8.618916	0.098627	2.609521
H	-8.890473	-0.691591	-1.613652
H	-9.976451	-0.454711	0.607600

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	C21	1.718487
Cl2	C23	1.726950
F3	C16	1.365074
F4	C17	1.345963
F5	C17	1.344804
F6	C20	1.331943
F7	C20	1.331906
F8	C20	1.327939
F9	C28	1.327947
F10	C29	1.334069
O11	C18	1.373117
O11	C17	1.358327
O12	C25	1.206216
O13	C27	1.208487
N14	C19	1.390329
N14	H36	1.017151
N14	C25	1.356395
N15	C25	1.407079
N15	H37	1.009079
N15	C27	1.366499
C16	C17	1.532254
C16	C20	1.531871
C16	H33	1.095052
C18	C22	1.381162
C18	C21	1.386093
C19	C23	1.400649
C19	C24	1.394420
C21	C24	1.382290
C22	C23	1.381996
C22	H34	1.080757
C24	H35	1.076990
C26	C27	1.495191
C26	C28	1.388377
C26	C29	1.387249
C28	C30	1.380102
C29	C31	1.379412
C30	H38	1.080812
C30	C32	1.386514
C31	H39	1.080842
C31	C32	1.386083
C32	H40	1.081062

Total SCF energy

	Value	Units
Total Energy	-2707.25991396	Eh
Nuclear Repulsion	3619.34758062	Eh
Electronic Energy	-6326.60749459	Eh
One Electron Energy	-10937.49609886	Eh
Two Electron Energy	4610.88860428	Eh
Potential Energy	-5406.97938750	Eh
Kinetic Energy	2699.71947354	Eh
Virial Ratio	2.00279305
Dispersion correction	-0.020323694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.63088	46.71246	-2.91842
y	-2.32660	1.99306	-0.33354
z	-3.88186	3.71055	-0.17130
μ [Debye]			7.47900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.25991396	Eh
Final Single Point Energy	-2707.28023766
Nuclear Repulsion	3619.34758062	Eh
Dispersion correction	-0.020323694	Eh

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