Lufenuron_CONF15_water

Title:	Lufenuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343553
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_CONF15_water
Cl	2.643465	-1.279557	-2.485805
Cl	-0.648088	0.942857	2.269318
F	6.682047	1.493828	-0.660338
F	4.089106	1.362758	-1.389114
F	4.363850	1.738469	0.704612
F	6.501559	0.414113	1.910684
F	7.879682	-0.535022	0.566055
F	6.017385	-1.500239	1.047546
F	-6.305255	2.382557	0.113021
F	-6.074812	-2.291168	0.169767
O	3.739927	-0.304139	0.053790
O	-2.294150	-1.545108	-1.905479
O	-4.059404	0.830164	0.964755
N	-1.813712	-0.046000	-0.247801
N	-4.008458	-0.547533	-0.846017
C	5.953854	0.358284	-0.408824
C	4.493430	0.785353	-0.241416
C	2.369663	-0.194064	-0.038923
C	-0.425245	-0.125514	-0.216063
C	6.585892	-0.322497	0.804156
C	1.722841	-0.644648	-1.179117
C	1.626492	0.298262	1.015784
C	0.247562	0.328320	0.924890
C	0.343454	-0.608277	-1.273613
C	-2.640170	-0.760609	-1.045975
C	-6.126133	0.048566	0.124954
C	-4.640804	0.152947	0.137610
C	-6.912815	1.195761	0.146504
C	-6.798097	-1.167997	0.154726
C	-8.289945	1.151960	0.169364
C	-8.172686	-1.261059	0.191190
C	-8.911383	-0.087909	0.193137
H	6.024119	-0.317763	-1.266685
H	2.118330	0.630367	1.919936
H	-0.126067	-0.946726	-2.182395
H	-2.269336	0.530450	0.455345
H	-4.581606	-1.051592	-1.511369
H	-8.863854	2.068387	0.166931
H	-8.653115	-2.229383	0.221256
H	-9.990939	-0.140182	0.214630

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	1.719910
Cl2	C23	1.728390
F3	C16	1.372219
F4	C17	1.346880
F5	C17	1.349144
F6	C20	1.331957
F7	C20	1.332573
F8	C20	1.330231
F9	C28	1.333692
F10	C29	1.335994
O11	C18	1.377801
O11	C17	1.357168
O12	C25	1.214049
O13	C27	1.216889
N14	C19	1.391104
N14	H36	1.017006
N14	C25	1.353063
N15	C25	1.399141
N15	H37	1.012555
N15	C27	1.363105
C16	C17	1.530768
C16	C20	1.527827
C16	H33	1.094487
C18	C22	1.380976
C18	C21	1.386163
C19	C23	1.400146
C19	C24	1.393689
C21	C24	1.383098
C22	H34	1.081522
C22	C23	1.382249
C24	H35	1.077443
C26	C27	1.489046
C26	C28	1.391183
C26	C29	1.390125
C28	C30	1.378016
C29	C31	1.378218
C30	H38	1.081303
C30	C32	1.387092
C31	H39	1.081373
C31	C32	1.386347
C32	H40	1.081034

Solvation input


CPCM Dielectric	-0.03738721Eh
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	-2707.27075656	Eh
Nuclear Repulsion	3630.38243059	Eh
Electronic Energy	-6337.65318716	Eh
One Electron Energy	-10959.79373635	Eh
Two Electron Energy	4622.14054919	Eh
Potential Energy	-5406.89406888	Eh
Kinetic Energy	2699.62331232	Eh
Virial Ratio	2.00283278
Dispersion correction	-0.020450655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.88818	45.32668	-3.56150
y	-3.72348	3.20533	-0.51815
z	-3.86431	3.40896	-0.45535
μ [Debye]			9.22085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27075656	Eh
Final Single Point Energy	-2707.29120722
CPCM Dielectric	-0.03738721	Eh
Nuclear Repulsion	3630.38243059	Eh
Dispersion correction	-0.020450655	Eh

Report data

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