Lufenuron_CONF15_octanol

Title:	Lufenuron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343570
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_CONF15_octanol
Cl	2.641830	-1.400548	-2.444424
Cl	-0.634807	0.973798	2.248027
F	6.683884	1.483487	-0.681579
F	4.097296	1.262017	-1.500855
F	4.321163	1.790372	0.563249
F	6.408612	0.504869	1.935836
F	7.854020	-0.468299	0.677764
F	5.991697	-1.448394	1.125177
F	-6.285443	2.375470	0.190338
F	-6.062847	-2.294610	0.135180
O	3.744923	-0.304850	0.047525
O	-2.316403	-1.318645	-2.096598
O	-4.042390	0.721971	1.052218
N	-1.809768	-0.091363	-0.231228
N	-4.010309	-0.478433	-0.882194
C	5.954535	0.355323	-0.404224
C	4.485125	0.773278	-0.306608
C	2.375750	-0.214738	-0.043313
C	-0.422465	-0.161603	-0.212426
C	6.548503	-0.269232	0.859946
C	1.725676	-0.710389	-1.162245
C	1.633432	0.302784	0.999975
C	0.254704	0.324932	0.914527
C	0.345766	-0.683190	-1.252984
C	-2.645262	-0.669461	-1.126893
C	-6.117250	0.043324	0.144456
C	-4.629523	0.134033	0.166255
C	-6.899065	1.191372	0.192908
C	-6.788458	-1.172725	0.145172
C	-8.276632	1.149165	0.214683
C	-8.163426	-1.264699	0.176097
C	-8.899548	-0.090217	0.206606
H	6.062267	-0.358214	-1.226748
H	2.128267	0.663527	1.891734
H	-0.126782	-1.064913	-2.142725
H	-2.262067	0.414978	0.526952
H	-4.592753	-0.885952	-1.603476
H	-8.849675	2.066172	0.236319
H	-8.645916	-2.232701	0.181105
H	-9.979496	-0.141292	0.226964

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	1.720361
Cl2	C23	1.729300
F3	C16	1.371725
F4	C17	1.347406
F5	C17	1.348338
F6	C20	1.332794
F7	C20	1.333114
F8	C20	1.330715
F9	C28	1.333652
F10	C29	1.336128
O11	C18	1.375139
O11	C17	1.354869
O12	C25	1.212401
O13	C27	1.214630
N14	C19	1.389207
N14	C25	1.354424
N14	H36	1.017739
N15	C25	1.399901
N15	H37	1.012700
N15	C27	1.363006
C16	C17	1.530811
C16	C20	1.530030
C16	H33	1.094206
C18	C22	1.381056
C18	C21	1.385740
C19	C23	1.401891
C19	C24	1.394630
C21	C24	1.383158
C22	H34	1.081772
C22	C23	1.381551
C24	H35	1.077336
C26	C27	1.490649
C26	C28	1.389819
C26	C29	1.388991
C28	C30	1.378385
C29	C31	1.378388
C30	C32	1.387140
C30	H38	1.081549
C31	C32	1.386439
C31	H39	1.081596
C32	H40	1.081347

Solvation input


CPCM Dielectric	-0.03111116Eh
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	-2707.28357334	Eh
Nuclear Repulsion	3632.15612206	Eh
Electronic Energy	-6339.43969539	Eh
One Electron Energy	-10963.29756241	Eh
Two Electron Energy	4623.85786701	Eh
Potential Energy	-5406.91625208	Eh
Kinetic Energy	2699.63267874	Eh
Virial Ratio	2.00283405
Dispersion correction	-0.020448934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.70549	45.23995	-3.46554
y	-3.80559	3.22811	-0.57748
z	-3.81376	3.45692	-0.35684
μ [Debye]			8.97610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28357334	Eh
Final Single Point Energy	-2707.30402227
CPCM Dielectric	-0.03111116	Eh
Nuclear Repulsion	3632.15612206	Eh
Dispersion correction	-0.020448934	Eh

Report data

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