Lufenuron_CONF7_water

Title:	Lufenuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343543
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_CONF7_water
Cl	2.709452	-2.707719	-0.500475
Cl	-0.641734	2.459030	0.173670
F	6.195414	-1.347749	0.230570
F	4.244624	1.254672	1.556904
F	4.096278	-0.873450	1.771579
F	6.083276	0.473949	-1.680911
F	7.835207	0.820342	-0.491998
F	6.130992	2.120486	-0.288838
F	-6.082361	1.478722	1.879278
F	-6.183885	-1.179159	-1.964112
O	3.772021	0.019885	-0.243763
O	-2.259317	-2.477276	-0.177401
O	-3.998454	1.257082	-0.049107
N	-1.781280	-0.240036	-0.083888
N	-3.969138	-1.019359	-0.068296
C	5.971384	-0.055470	0.630375
C	4.476001	0.091480	0.914325
C	2.400577	-0.056421	-0.163782
C	-0.393684	-0.234399	-0.116491
C	6.502510	0.855227	-0.477539
C	1.770355	-1.283450	-0.286925
C	1.641824	1.089059	-0.026861
C	0.265005	0.997485	-0.002554
C	0.390578	-1.376744	-0.270013
C	-2.601734	-1.313990	-0.116936
C	-6.076550	0.141984	-0.037813
C	-4.589686	0.192658	-0.060780
C	-6.778304	0.840381	0.938005
C	-6.830052	-0.518882	-0.998961
C	-8.154711	0.873828	0.982483
C	-8.208480	-0.497994	-1.007083
C	-8.861735	0.201607	-0.003793
H	6.523923	0.146146	1.552888
H	2.122965	2.055254	0.037158
H	-0.067306	-2.345859	-0.373390
H	-2.251256	0.661436	-0.029414
H	-4.548682	-1.849494	-0.041967
H	-8.661455	1.414673	1.769809
H	-8.757331	-1.014055	-1.782702
H	-9.942378	0.224769	0.009985

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	1.719316
Cl2	C23	1.728972
F3	C16	1.371138
F4	C17	1.348873
F5	C17	1.345423
F6	C20	1.330126
F7	C20	1.333232
F8	C20	1.332109
F9	C28	1.333346
F10	C29	1.336044
O11	C17	1.357159
O11	C18	1.375892
O12	C25	1.214142
O13	C27	1.217658
N14	C19	1.387990
N14	C25	1.351893
N14	H36	1.018085
N15	C27	1.361661
N15	C25	1.399631
N15	H37	1.012763
C16	C17	1.529180
C16	H33	1.094065
C16	C20	1.529358
C18	C21	1.384899
C18	C22	1.380789
C19	C24	1.394126
C19	C23	1.401567
C21	C24	1.383031
C22	H34	1.081262
C22	C23	1.380075
C24	H35	1.076814
C26	C27	1.487905
C26	C29	1.388638
C26	C28	1.390122
C28	C30	1.377532
C29	C31	1.378610
C30	H38	1.081289
C30	C32	1.387265
C31	H39	1.081268
C31	C32	1.386641
C32	H40	1.080979

Solvation input


CPCM Dielectric	-0.03792300Eh
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	-2707.27071339	Eh
Nuclear Repulsion	3650.09836845	Eh
Electronic Energy	-6357.36908183	Eh
One Electron Energy	-10999.72859286	Eh
Two Electron Energy	4642.35951102	Eh
Potential Energy	-5406.93840424	Eh
Kinetic Energy	2699.66769085	Eh
Virial Ratio	2.00281628
Dispersion correction	-0.020535564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.51365	44.32047	-3.19318
y	-2.87453	3.28925	0.41473
z	0.55404	0.12545	0.67949
μ [Debye]			8.36483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27071339	Eh
Final Single Point Energy	-2707.29124895
CPCM Dielectric	-0.037923	Eh
Nuclear Repulsion	3650.09836845	Eh
Dispersion correction	-0.020535564	Eh

Report data

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