Cyhalothrin_CONF183_octanol

Title:	Cyhalothrin_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455896
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF183_octanol
Cl	1.778478	-1.976792	-3.218891
F	4.397426	-0.545159	-2.886428
F	4.713424	-2.641452	-3.225476
F	5.143683	-1.789880	-1.297533
O	-1.470985	-1.530926	0.386788
O	-0.707341	-0.370436	2.134368
O	-2.388992	4.193944	0.601938
N	-4.319039	-1.994514	-1.184164
C	0.815935	-3.487281	0.920448
C	1.149194	-2.536922	-0.196065
C	0.703388	-1.998875	1.158190
C	-0.403105	-4.361968	0.748196
C	1.923124	-4.175480	1.683246
C	2.518058	-2.275297	-0.638583
C	-0.541567	-1.221179	1.298040
C	2.885973	-2.028875	-1.891649
C	-2.622196	-0.696138	0.318757
C	4.291201	-1.752204	-2.319518
C	-2.279147	0.647596	-0.277860
C	-3.563139	-1.433920	-0.526438
C	-2.531368	1.796932	0.452758
C	-1.663324	0.717529	-1.523311
C	-2.146378	3.028256	-0.063253
C	-1.300684	1.954099	-2.030860
C	-1.531049	3.112746	-1.302619
C	-2.177493	4.270671	1.952587
C	-1.121395	3.620501	2.580518
C	-3.040694	5.081361	2.675715
C	-0.947609	3.779820	3.947685
C	-2.846612	5.239574	4.040163
C	-1.805516	4.585561	4.684111
H	0.396478	-2.490565	-0.973084
H	1.488971	-1.591025	1.784364
H	-0.090476	-5.338859	0.374096
H	-0.908355	-4.523526	1.701943
H	-1.128906	-3.966978	0.041070
H	2.290813	-5.040380	1.128448
H	2.771084	-3.524182	1.892454
H	1.546241	-4.532880	2.643281
H	3.294065	-2.271846	0.117458
H	-3.087427	-0.575091	1.302365
H	-3.013374	1.729548	1.420606
H	-1.461095	-0.180477	-2.094494
H	-0.819885	2.019277	-2.997869
H	-1.233384	4.077526	-1.693635
H	-0.437449	2.994941	2.020391
H	-3.855640	5.585952	2.172057
H	-0.127293	3.270350	4.436528
H	-3.521710	5.872634	4.601417
H	-1.661591	4.704785	5.749822

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	C16	1.729401
F2	C18	1.337770
F3	C18	1.337832
F4	C18	1.331390
O5	C17	1.423652
O5	C15	1.337962
O6	C15	1.204446
O7	C23	1.363880
O7	C26	1.369260
N8	C20	1.148152
C9	C12	1.510234
C9	C13	1.510413
C9	C10	1.503611
C9	C11	1.511470
C10	C14	1.462210
C10	H32	1.082815
C10	C11	1.523891
C11	H33	1.084240
C11	C15	1.474545
C12	H35	1.091335
C12	H34	1.091789
C12	H36	1.087581
C13	H38	1.089492
C13	H37	1.091351
C13	H39	1.091532
C14	C16	1.329007
C14	H40	1.083419
C16	C18	1.494752
C17	H41	1.094795
C17	C20	1.464258
C17	C19	1.509720
C19	C22	1.391142
C19	C21	1.385060
C21	C23	1.389476
C21	H42	1.083328
C22	C24	1.384998
C22	H43	1.083310
C23	C25	1.386289
C24	C25	1.387756
C24	H44	1.081907
C25	H45	1.082727
C26	C28	1.387533
C26	C27	1.390094
C27	C29	1.387346
C27	H46	1.082982
C28	C30	1.387234
C28	H47	1.082784
C29	C31	1.388361
C29	H48	1.082333
C30	C31	1.387906
C30	H49	1.082372
C31	H50	1.081974

Solvation input


CPCM Dielectric	-0.03350879Eh
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	-1928.18680837	Eh
Nuclear Repulsion	3166.35880641	Eh
Electronic Energy	-5094.54561478	Eh
One Electron Energy	-8939.30894231	Eh
Two Electron Energy	3844.76332753	Eh
Potential Energy	-3849.81105532	Eh
Kinetic Energy	1921.62424695	Eh
Virial Ratio	2.00341511
Dispersion correction	-0.026127147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.52112	25.30167	0.78055
y	4.26487	-4.74298	-0.47811
z	33.67393	-31.90558	1.76835
μ [Debye]			5.06125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18680837	Eh
Final Single Point Energy	-1928.21293551
CPCM Dielectric	-0.03350879	Eh
Nuclear Repulsion	3166.35880641	Eh
Dispersion correction	-0.026127147	Eh

Report data

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