Lufenuron_CONF26_water

Title:	Lufenuron_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343546
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_CONF26_water
Cl	2.602365	-2.775076	0.192651
Cl	-0.757169	2.366950	1.006390
F	6.158493	-1.105361	0.587970
F	4.211855	-0.413885	-1.211657
F	4.136918	1.587152	-0.437078
F	6.767423	2.023399	-0.888438
F	6.892474	0.073872	-1.797083
F	8.146922	0.560169	-0.122161
F	-6.382756	-1.254542	1.742098
F	-6.001330	1.578597	-1.938278
O	3.652873	-0.114164	0.923947
O	-2.331989	-2.424436	-0.293471
O	-4.106663	1.249920	0.349904
N	-1.874863	-0.253429	0.273192
N	-4.043766	-0.974246	-0.142919
C	5.887678	0.219865	0.359169
C	4.433992	0.316978	-0.103557
C	2.290411	-0.152802	0.718978
C	-0.493294	-0.273857	0.412204
C	6.928390	0.726876	-0.637354
C	1.667867	-1.344936	0.387637
C	1.525699	0.981943	0.910722
C	0.155553	0.919780	0.756903
C	0.293766	-1.411186	0.240917
C	-2.682375	-1.285513	-0.060244
C	-6.153885	0.151995	-0.102042
C	-4.675548	0.212857	0.066786
C	-6.967529	-0.582609	0.746312
C	-6.774814	0.870888	-1.112089
C	-8.338644	-0.620225	0.608608
C	-8.139795	0.853476	-1.300455
C	-8.913279	0.100175	-0.428564
H	5.997203	0.784713	1.289708
H	1.995885	1.910695	1.203312
H	-0.157103	-2.355851	-0.011403
H	-2.345490	0.636689	0.422465
H	-4.615482	-1.766729	-0.411175
H	-8.942752	-1.198053	1.294433
H	-8.588535	1.411842	-2.110435
H	-9.986169	0.076411	-0.559039

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	1.719479
Cl2	C23	1.729048
F3	C16	1.371829
F4	C17	1.345879
F5	C17	1.346414
F6	C20	1.330385
F7	C20	1.331419
F8	C20	1.333430
F9	C28	1.336055
F10	C29	1.334810
O11	C18	1.378335
O11	C17	1.360807
O12	C25	1.214212
O13	C27	1.216259
N14	C19	1.388695
N14	C25	1.352203
N14	H36	1.017881
N15	C25	1.398967
N15	H37	1.013336
N15	C27	1.361006
C16	C17	1.528643
C16	H33	1.094053
C16	C20	1.527481
C18	C21	1.385111
C18	C22	1.381737
C19	C24	1.393671
C19	C23	1.401638
C21	C24	1.383499
C22	H34	1.081325
C22	C23	1.380154
C24	H35	1.076727
C26	C27	1.489190
C26	C29	1.386562
C26	C28	1.386133
C28	C30	1.378526
C29	C31	1.378027
C30	C32	1.387410
C30	H38	1.081290
C31	C32	1.387780
C31	H39	1.081299
C32	H40	1.081056

Solvation input


CPCM Dielectric	-0.03847473Eh
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	-2707.27035913	Eh
Nuclear Repulsion	3619.70779167	Eh
Electronic Energy	-6326.97815080	Eh
One Electron Energy	-10938.61620726	Eh
Two Electron Energy	4611.63805646	Eh
Potential Energy	-5406.93177514	Eh
Kinetic Energy	2699.66141601	Eh
Virial Ratio	2.00281848
Dispersion correction	-0.020244184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.68836	46.24022	-3.44813
y	-2.76607	3.38097	0.61490
z	3.22812	-2.69434	0.53378
μ [Debye]			9.00552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27035913	Eh
Final Single Point Energy	-2707.29060332
CPCM Dielectric	-0.03847473	Eh
Nuclear Repulsion	3619.70779167	Eh
Dispersion correction	-0.020244184	Eh

Report data

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