Lufenuron_CONF16_octanol

Title:	Lufenuron_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343569
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_CONF16_octanol
Cl	2.632478	-2.830465	0.348641
Cl	-0.582707	2.387021	-0.568159
F	6.224828	-1.289616	0.395581
F	4.233344	1.503576	1.188398
F	4.150595	-0.501910	1.956140
F	7.860648	0.617527	-0.655971
F	6.312110	2.106922	-0.490258
F	6.027746	0.378666	-1.745964
F	-6.122972	-0.908692	2.055173
F	-6.182691	1.240495	-2.091956
O	3.773338	-0.171409	-0.213576
O	-2.301105	-2.477827	-0.022328
O	-4.018249	1.274333	-0.110440
N	-1.791844	-0.247681	-0.043447
N	-3.995484	-1.000905	-0.035659
C	5.986430	0.042163	0.613062
C	4.488538	0.217918	0.867801
C	2.400913	-0.188068	-0.116183
C	-0.403131	-0.278158	-0.061905
C	6.540755	0.799392	-0.593314
C	1.736358	-1.380495	0.121035
C	1.668529	0.964856	-0.326092
C	0.288606	0.917848	-0.297130
C	0.354028	-1.430123	0.147496
C	-2.629712	-1.311499	-0.031893
C	-6.099939	0.159015	-0.024110
C	-4.609180	0.214585	-0.054184
C	-6.810817	-0.380635	1.038787
C	-6.841244	0.725731	-1.052802
C	-8.188769	-0.373237	1.091422
C	-8.219247	0.749687	-1.048389
C	-8.884204	0.195870	0.035656
H	6.526819	0.370888	1.507050
H	2.172549	1.897064	-0.542076
H	-0.128957	-2.373663	0.338818
H	-2.240646	0.664460	-0.086008
H	-4.582801	-1.826255	-0.044649
H	-8.704637	-0.798432	1.941668
H	-8.759804	1.190012	-1.875291
H	-9.965246	0.208927	0.057931

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	1.719665
Cl2	C23	1.729483
F3	C16	1.370316
F4	C17	1.349379
F5	C17	1.347902
F6	C20	1.333836
F7	C20	1.331365
F8	C20	1.329959
F9	C28	1.336045
F10	C29	1.333610
O11	C17	1.353685
O11	C18	1.375977
O12	C25	1.211774
O13	C27	1.214673
N14	C19	1.389170
N14	C25	1.354203
N14	H36	1.017465
N15	C25	1.400648
N15	H37	1.013027
N15	C27	1.361757
C16	C17	1.529530
C16	H33	1.095123
C16	C20	1.528403
C18	C21	1.385564
C18	C22	1.381912
C19	C24	1.394332
C19	C23	1.401521
C21	C24	1.383474
C22	C23	1.381027
C22	H34	1.081525
C24	H35	1.077101
C26	C28	1.387919
C26	C27	1.492097
C26	C29	1.388851
C28	C30	1.378977
C29	C31	1.378218
C30	C32	1.386418
C30	H38	1.081586
C31	C32	1.387096
C31	H39	1.081598
C32	H40	1.081350

Solvation input


CPCM Dielectric	-0.03215362Eh
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	-2707.28352884	Eh
Nuclear Repulsion	3640.06641331	Eh
Electronic Energy	-6347.34994215	Eh
One Electron Energy	-10979.49893641	Eh
Two Electron Energy	4632.14899426	Eh
Potential Energy	-5406.92952675	Eh
Kinetic Energy	2699.64599791	Eh
Virial Ratio	2.00282909
Dispersion correction	-0.020469802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.75847	44.67411	-3.08436
y	-2.97533	3.42262	0.44728
z	0.95099	-0.41672	0.53427
μ [Debye]			8.03737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28352884	Eh
Final Single Point Energy	-2707.30399864
CPCM Dielectric	-0.03215362	Eh
Nuclear Repulsion	3640.06641331	Eh
Dispersion correction	-0.020469802	Eh

Report data

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