Lufenuron_CONF95_water

Title:	Lufenuron_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343540
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_CONF95_water
Cl	2.283737	1.549167	2.560504
Cl	-0.287638	-0.684052	-2.620436
F	6.642181	-1.269521	1.000550
F	4.030243	-0.977325	1.828479
F	4.290094	-1.605555	-0.198471
F	7.814957	0.511970	-0.503306
F	6.039152	1.700039	-0.760425
F	6.175627	-0.251510	-1.663335
F	-5.956080	-1.628291	1.623819
F	-6.407405	1.813230	-1.509294
O	3.729489	0.522966	0.203928
O	-2.009654	-2.004057	-0.403086
O	-4.191514	1.425808	0.243038
N	-1.804483	0.245410	-0.166255
N	-3.898111	-0.773967	-0.271150
C	5.921208	-0.139940	0.710774
C	4.449359	-0.548780	0.622199
C	2.361449	0.397580	0.120536
C	-0.406084	0.260768	-0.084290
C	6.487036	0.459394	-0.579287
C	1.566355	0.859037	1.160448
C	1.784117	-0.106203	-1.029314
C	0.404738	-0.157905	-1.137410
C	0.190415	0.779680	1.056871
C	-2.504456	-0.901781	-0.281981
C	-6.122568	0.086551	0.039383
C	-4.651879	0.321225	0.023120
C	-6.731702	-0.864586	0.847731
C	-6.962214	0.888734	-0.724440
C	-8.099077	-1.032819	0.897257
C	-8.332691	0.747856	-0.719800
C	-8.891976	-0.220376	0.101174
H	6.045365	0.588956	1.517160
H	2.409675	-0.414193	-1.856059
H	-0.436494	1.122354	1.869286
H	-2.308832	1.091480	0.079653
H	-4.378733	-1.646189	-0.454528
H	-8.533221	-1.779533	1.547785
H	-8.948183	1.381519	-1.343508
H	-9.966010	-0.340777	0.123336

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	1.717869
Cl2	C23	1.719180
F3	C16	1.371031
F4	C17	1.347004
F5	C17	1.347456
F6	C20	1.331132
F7	C20	1.331394
F8	C20	1.333237
F9	C28	1.336842
F10	C29	1.333605
O11	C18	1.376303
O11	C17	1.357130
O12	C25	1.214293
O13	C27	1.216718
N14	C19	1.400883
N14	H36	1.015221
N14	C25	1.348852
N15	C25	1.399546
N15	H37	1.012618
N15	C27	1.361693
C16	C17	1.530142
C16	H33	1.094058
C16	C20	1.530889
C18	C22	1.381761
C18	C21	1.387996
C19	C24	1.388283
C19	C23	1.393478
C21	C24	1.382113
C22	H34	1.081521
C22	C23	1.384574
C24	H35	1.081877
C26	C27	1.489383
C26	C29	1.389938
C26	C28	1.388932
C28	C30	1.378575
C29	C31	1.377707
C30	H38	1.081318
C30	C32	1.386543
C31	H39	1.081375
C31	C32	1.387181
C32	H40	1.080989

Solvation input


CPCM Dielectric	-0.04374040Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2707.26856534	Eh
Nuclear Repulsion	3642.78647571	Eh
Electronic Energy	-6350.05504105	Eh
One Electron Energy	-10984.93917546	Eh
Two Electron Energy	4634.88413440	Eh
Potential Energy	-5406.93134243	Eh
Kinetic Energy	2699.66277710	Eh
Virial Ratio	2.00281731
Dispersion correction	-0.020575834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.21457	44.95697	-3.25760
y	0.41961	0.33168	0.75129
z	1.65250	-1.10625	0.54624
μ [Debye]			8.61020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.26856534	Eh
Final Single Point Energy	-2707.28914117
CPCM Dielectric	-0.0437404	Eh
Nuclear Repulsion	3642.78647571	Eh
Dispersion correction	-0.020575834	Eh

Report data

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