Lufenuron_CONF66_octanol

Title:	Lufenuron_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343560
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_CONF66_octanol
Cl	2.649433	-0.586661	-2.242570
Cl	-0.594460	0.205184	2.985967
F	6.347267	-0.342489	1.296131
F	4.049079	1.702914	-0.430200
F	4.307792	1.455714	1.685336
F	5.813570	-1.248455	-1.234489
F	7.695708	-0.237068	-1.047608
F	6.046031	0.743487	-2.026813
F	-6.330081	0.184795	2.012555
F	-5.887997	0.112644	-2.634882
O	3.772889	-0.326014	0.461716
O	-2.244454	-2.008139	1.246450
O	-3.982105	1.177734	-0.712621
N	-1.770289	-0.042594	0.218662
N	-3.967017	-0.790571	0.435954
C	5.973886	0.547482	0.322782
C	4.479413	0.831155	0.500143
C	2.401060	-0.245915	0.423946
C	-0.375084	-0.156379	0.317235
C	6.373166	-0.062772	-1.019546
C	1.748916	-0.363236	-0.796596
C	1.674923	-0.099319	1.591409
C	0.291860	-0.047156	1.534855
C	0.367810	-0.330510	-0.841651
C	-2.601673	-1.002648	0.671310
C	-6.057959	0.138770	-0.307579
C	-4.572432	0.241699	-0.212897
C	-6.891761	0.137000	0.800910
C	-6.669657	0.118573	-1.554234
C	-8.266721	0.112232	0.695699
C	-8.038097	0.079537	-1.710624
C	-8.829648	0.079924	-0.571227
H	6.522596	1.485914	0.452600
H	2.185418	-0.034524	2.542629
H	-0.148864	-0.430233	-1.786965
H	-2.156128	0.712646	-0.338702
H	-4.551163	-1.549375	0.764904
H	-8.882731	0.122319	1.584580
H	-8.474208	0.049928	-2.700055
H	-9.905891	0.054914	-0.673398

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	1.718048
Cl2	C23	1.719001
F3	C16	1.370719
F4	C17	1.345619
F5	C17	1.350633
F6	C20	1.328605
F7	C20	1.334273
F8	C20	1.331036
F9	C28	1.336358
F10	C29	1.333727
O11	C18	1.374684
O11	C17	1.356353
O12	C25	1.212190
O13	C27	1.214237
N14	C19	1.403303
N14	C25	1.348256
N14	H36	1.014847
N15	C25	1.401618
N15	H37	1.012531
N15	C27	1.361292
C16	H33	1.094801
C16	C20	1.527638
C16	C17	1.531462
C18	C22	1.382655
C18	C21	1.388805
C19	C24	1.387527
C19	C23	1.392603
C21	C24	1.382228
C22	H34	1.081491
C22	C23	1.385201
C24	H35	1.081904
C26	C27	1.492096
C26	C29	1.388788
C26	C28	1.387075
C28	C30	1.379202
C29	C31	1.377900
C30	C32	1.386734
C30	H38	1.081517
C31	H39	1.081685
C31	C32	1.387364
C32	H40	1.081371

Solvation input


CPCM Dielectric	-0.03712895Eh
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	-2707.27995923	Eh
Nuclear Repulsion	3663.20463810	Eh
Electronic Energy	-6370.48459733	Eh
One Electron Energy	-11026.01598987	Eh
Two Electron Energy	4655.53139253	Eh
Potential Energy	-5406.95006399	Eh
Kinetic Energy	2699.67010475	Eh
Virial Ratio	2.00281881
Dispersion correction	-0.021121994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.09735	44.38439	-2.71296
y	-1.31333	2.03274	0.71942
z	1.10167	-1.49715	-0.39548
μ [Debye]			7.20461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27995923	Eh
Final Single Point Energy	-2707.30108123
CPCM Dielectric	-0.03712895	Eh
Nuclear Repulsion	3663.2046381	Eh
Dispersion correction	-0.021121994	Eh

Report data

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