Lufenuron_CONF19_octanol

Title:	Lufenuron_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343566
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_CONF19_octanol
Cl	2.548742	-2.400432	-1.216745
Cl	-0.731550	1.756267	2.003430
F	5.878131	-1.411319	-0.531646
F	4.090776	0.520133	-1.219425
F	4.445339	1.595439	0.611000
F	7.170694	1.744327	0.301816
F	6.785340	0.997173	-1.683292
F	8.144519	-0.047313	-0.390818
F	-6.443546	0.868258	2.155215
F	-6.033640	-0.498726	-2.287651
O	3.632934	-0.476305	0.716972
O	-2.358257	-2.415771	-0.155125
O	-4.134134	1.277069	0.315097
N	-1.887160	-0.197616	0.103250
N	-4.078706	-0.963517	-0.088736
C	5.881040	-0.227956	0.160448
C	4.471432	0.363581	0.060091
C	2.277930	-0.360553	0.519424
C	-0.501833	-0.279406	0.229208
C	7.001650	0.637104	-0.419290
C	1.634216	-1.237506	-0.341978
C	1.539448	0.567317	1.227596
C	0.164273	0.601844	1.084247
C	0.260502	-1.194129	-0.491713
C	-2.710669	-1.261189	-0.049970
C	-6.191292	0.177802	-0.060921
C	-4.706444	0.233941	0.072769
C	-7.014915	0.547431	0.993555
C	-6.810584	-0.160923	-1.254580
C	-8.388900	0.569788	0.887446
C	-8.179797	-0.140922	-1.413903
C	-8.961176	0.225610	-0.328426
H	6.108930	-0.420319	1.213933
H	2.029027	1.238692	1.919707
H	-0.212500	-1.866712	-1.189908
H	-2.333117	0.702354	0.259843
H	-4.658088	-1.784080	-0.217583
H	-8.997320	0.852032	1.736054
H	-8.623922	-0.402174	-2.364780
H	-10.037401	0.244376	-0.431210

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	1.718712
Cl2	C23	1.726293
F3	C16	1.370894
F4	C17	1.344087
F5	C17	1.349687
F6	C20	1.332108
F7	C20	1.331969
F8	C20	1.332436
F9	C28	1.333734
F10	C29	1.336035
O11	C18	1.374212
O11	C17	1.356459
O12	C25	1.211739
O13	C27	1.214240
N14	C19	1.393444
N14	C25	1.353821
N14	H36	1.016536
N15	C25	1.400584
N15	H37	1.012723
N15	C27	1.361633
C16	H33	1.094883
C16	C17	1.531986
C16	C20	1.529769
C18	C21	1.387598
C18	C22	1.381234
C19	C24	1.391977
C19	C23	1.396922
C21	C24	1.382531
C22	H34	1.081411
C22	C23	1.383057
C24	H35	1.078691
C26	C29	1.386751
C26	C27	1.491911
C26	C28	1.388128
C28	C30	1.378257
C29	C31	1.378596
C30	C32	1.387193
C30	H38	1.081652
C31	C32	1.386780
C31	H39	1.081511
C32	H40	1.081285

Solvation input


CPCM Dielectric	-0.03351446Eh
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	-2707.28234909	Eh
Nuclear Repulsion	3617.17223654	Eh
Electronic Energy	-6324.45458563	Eh
One Electron Energy	-10933.60092257	Eh
Two Electron Energy	4609.14633695	Eh
Potential Energy	-5406.92879784	Eh
Kinetic Energy	2699.64644875	Eh
Virial Ratio	2.00282848
Dispersion correction	-0.020457649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.84967	46.65579	-3.19388
y	-4.03401	4.11008	0.07606
z	2.62578	-2.04990	0.57588
μ [Debye]			8.25138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28234909	Eh
Final Single Point Energy	-2707.30280673
CPCM Dielectric	-0.03351446	Eh
Nuclear Repulsion	3617.17223654	Eh
Dispersion correction	-0.020457649	Eh

Report data

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