Lufenuron_CONF17_octanol

Title:	Lufenuron_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343568
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_CONF17_octanol
Cl	2.855111	-2.011847	-1.166699
Cl	-0.824032	2.651890	0.598659
F	6.655888	0.543822	1.600558
F	4.170272	1.591822	1.631242
F	4.171316	-0.543980	1.468090
F	7.781896	-0.330746	-0.618448
F	5.947525	-0.259814	-1.741078
F	6.164570	-1.646104	-0.104068
F	-6.147129	0.497171	2.372283
F	-6.132526	-0.583487	-2.169477
O	3.737904	0.670721	-0.354291
O	-2.107735	-2.163975	-0.921791
O	-4.100017	1.184028	0.436526
N	-1.781848	-0.013822	-0.204986
N	-3.905148	-0.949048	-0.335875
C	5.948742	0.666037	0.432382
C	4.462194	0.579044	0.786851
C	2.377897	0.485192	-0.282630
C	-0.400277	0.104962	-0.258555
C	6.455235	-0.415822	-0.521541
C	1.827791	-0.729041	-0.660201
C	1.543955	1.519100	0.096604
C	0.176483	1.328825	0.109124
C	0.457922	-0.919187	-0.657729
C	-2.525804	-1.101711	-0.514498
C	-6.087338	-0.047621	0.102237
C	-4.609955	0.138962	0.084542
C	-6.815294	0.179955	1.262935
C	-6.808545	-0.384264	-1.034939
C	-8.187403	0.060616	1.311603
C	-8.181764	-0.500004	-1.039568
C	-8.862312	-0.277839	0.147692
H	6.147111	1.645316	-0.014800
H	1.957396	2.482267	0.363011
H	0.063409	-1.874257	-0.961488
H	-2.306799	0.791810	0.129381
H	-4.420917	-1.794085	-0.548776
H	-8.717271	0.228519	2.239492
H	-8.705722	-0.754027	-1.951126
H	-9.939565	-0.369520	0.166809

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	1.719744
Cl2	C23	1.729502
F3	C16	1.370995
F4	C17	1.350531
F5	C17	1.345318
F6	C20	1.332913
F7	C20	1.330180
F8	C20	1.331301
F9	C28	1.333313
F10	C29	1.335615
O11	C18	1.374473
O11	C17	1.354698
O12	C25	1.212054
O13	C27	1.214945
N14	C19	1.387702
N14	H36	1.018046
N14	C25	1.353799
N15	H37	1.012636
N15	C25	1.399215
N15	C27	1.362817
C16	C17	1.530700
C16	H33	1.094673
C16	C20	1.528700
C18	C22	1.381392
C18	C21	1.385474
C19	C24	1.394535
C19	C23	1.402027
C21	C24	1.383005
C22	H34	1.081479
C22	C23	1.380703
C24	H35	1.077065
C26	C27	1.489224
C26	C28	1.388859
C26	C29	1.388034
C28	C30	1.378149
C29	C31	1.378096
C30	H38	1.081633
C30	C32	1.387351
C31	H39	1.081664
C31	C32	1.386394
C32	H40	1.081316

Solvation input


CPCM Dielectric	-0.03186780Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2707.28328147	Eh
Nuclear Repulsion	3657.62230394	Eh
Electronic Energy	-6364.90558541	Eh
One Electron Energy	-11014.57359499	Eh
Two Electron Energy	4649.66800958	Eh
Potential Energy	-5406.95552371	Eh
Kinetic Energy	2699.67224224	Eh
Virial Ratio	2.00281925
Dispersion correction	-0.020815676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.03842	44.62136	-3.41707
y	0.13758	0.49825	0.63583
z	-2.06968	1.72517	-0.34451
μ [Debye]			8.87786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28328147	Eh
Final Single Point Energy	-2707.30409715
CPCM Dielectric	-0.0318678	Eh
Nuclear Repulsion	3657.62230394	Eh
Dispersion correction	-0.020815676	Eh

Report data

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