Lufenuron_CONF26_octanol

Title:	Lufenuron_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343561
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_octanol
Cl	2.600311	-2.780224	0.202496
Cl	-0.753964	2.366374	1.019035
F	6.158854	-1.101983	0.586481
F	4.204289	-0.403666	-1.221221
F	4.136120	1.593355	-0.433203
F	6.765129	2.021901	-0.903071
F	6.895170	0.069389	-1.805670
F	8.145808	0.563597	-0.130073
F	-6.381490	-1.267058	1.724676
F	-6.005215	1.592906	-1.937456
O	3.654191	-0.115325	0.916489
O	-2.331124	-2.427219	-0.274737
O	-4.107648	1.251320	0.340583
N	-1.874208	-0.255593	0.288232
N	-4.042798	-0.976582	-0.132358
C	5.886578	0.220722	0.350251
C	4.430631	0.318576	-0.109005
C	2.293002	-0.155343	0.721323
C	-0.493537	-0.275835	0.427053
C	6.927755	0.725829	-0.648453
C	1.667950	-1.348467	0.396874
C	1.528266	0.979287	0.915527
C	0.157310	0.917960	0.768367
C	0.293141	-1.414182	0.256257
C	-2.680930	-1.289256	-0.047628
C	-6.153187	0.151326	-0.111255
C	-4.674445	0.213625	0.064281
C	-6.966504	-0.588303	0.733429
C	-6.775396	0.877543	-1.115681
C	-8.337909	-0.625183	0.597108
C	-8.141060	0.860990	-1.301924
C	-8.913782	0.102300	-0.434271
H	5.996614	0.790259	1.278427
H	1.999310	1.908933	1.204359
H	-0.160850	-2.358860	0.007781
H	-2.344240	0.635507	0.433944
H	-4.610190	-1.769167	-0.408078
H	-8.941366	-1.206891	1.280711
H	-8.590789	1.425595	-2.107450
H	-9.987283	0.080315	-0.563055

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	1.719595
Cl2	C23	1.729496
F3	C16	1.370944
F4	C17	1.345321
F5	C17	1.347925
F6	C20	1.330819
F7	C20	1.330837
F8	C20	1.333675
F9	C28	1.336234
F10	C29	1.334255
O11	C18	1.375691
O11	C17	1.357486
O12	C25	1.211983
O13	C27	1.214254
N14	C19	1.387780
N14	C25	1.353537
N14	H36	1.017950
N15	C25	1.399867
N15	H37	1.012989
N15	C27	1.361704
C16	C17	1.529795
C16	H33	1.094528
C16	C20	1.528592
C18	C21	1.385461
C18	C22	1.381999
C19	C24	1.394226
C19	C23	1.401871
C21	C24	1.383543
C22	H34	1.081456
C22	C23	1.380195
C24	H35	1.077156
C26	C27	1.490427
C26	C29	1.386869
C26	C28	1.386372
C28	C30	1.378657
C29	C31	1.378404
C30	C32	1.387301
C30	H38	1.081600
C31	C32	1.387635
C31	H39	1.081622
C32	H40	1.081422

Solvation input


CPCM Dielectric	-0.03235694Eh
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	-2707.28288676	Eh
Nuclear Repulsion	3618.89637236	Eh
Electronic Energy	-6326.17925912	Eh
One Electron Energy	-10936.96358974	Eh
Two Electron Energy	4610.78433062	Eh
Potential Energy	-5406.95016525	Eh
Kinetic Energy	2699.66727849	Eh
Virial Ratio	2.00282094
Dispersion correction	-0.020239114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.67637	46.28611	-3.39026
y	-2.77091	3.33986	0.56895
z	3.25786	-2.75876	0.49910
μ [Debye]			8.82947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28288676	Eh
Final Single Point Energy	-2707.30312587
CPCM Dielectric	-0.03235694	Eh
Nuclear Repulsion	3618.89637236	Eh
Dispersion correction	-0.020239114	Eh

Report data

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