Cyhalothrin_CONF9_octanol

Title:	Cyhalothrin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455997
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_CONF9_octanol
Cl	3.136184	-4.017500	1.100701
F	5.827262	-3.300578	-0.044124
F	5.072487	-2.363116	-1.828887
F	4.680974	-4.446110	-1.450969
O	-1.600107	-0.446166	-1.371601
O	-1.411276	-1.641272	0.508217
O	-3.100213	3.416226	1.590069
N	-3.867450	0.141387	-3.679233
C	1.282660	0.028585	0.618958
C	1.571005	-1.410712	0.283370
C	0.527499	-0.648279	-0.504901
C	0.609467	0.300655	1.941023
C	2.239164	1.120534	0.207017
C	2.797297	-1.805862	-0.409082
C	-0.897213	-0.993722	-0.364339
C	3.527282	-2.882328	-0.142071
C	-3.008580	-0.577544	-1.317838
C	4.779689	-3.244315	-0.873274
C	-3.653425	0.304313	-0.267869
C	-3.474570	-0.178627	-2.648584
C	-3.020822	1.469145	0.150439
C	-4.897273	-0.051438	0.228631
C	-3.649812	2.279329	1.086822
C	-5.517558	0.776732	1.154239
C	-4.903725	1.938750	1.585440
C	-1.944011	3.931624	1.058417
C	-0.818875	3.973821	1.866630
C	-1.919698	4.449604	-0.229378
C	0.348048	4.546149	1.377668
C	-0.744254	5.007176	-0.710589
C	0.391259	5.057316	0.088302
H	1.178698	-2.125433	0.997423
H	0.813931	-0.328024	-1.500396
H	0.002012	-0.528332	2.297112
H	1.369505	0.496317	2.699713
H	-0.026374	1.185756	1.876163
H	1.720882	2.081441	0.200893
H	3.067014	1.194677	0.914535
H	2.658958	0.975213	-0.787720
H	3.136925	-1.167122	-1.215645
H	-3.306390	-1.620822	-1.163740
H	-2.050754	1.737703	-0.246776
H	-5.378773	-0.963348	-0.101326
H	-6.489576	0.511205	1.548368
H	-5.385713	2.580490	2.312228
H	-0.859511	3.572251	2.871425
H	-2.806788	4.419470	-0.850121
H	1.226491	4.585359	2.008744
H	-0.719614	5.409405	-1.715042
H	1.303460	5.498410	-0.291610

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	1.728021
F2	C18	1.337185
F3	C18	1.332456
F4	C18	1.337082
O5	C17	1.415608
O5	C15	1.344788
O6	C15	1.202055
O7	C23	1.359357
O7	C26	1.372987
N8	C20	1.148478
C9	C12	1.508332
C9	C13	1.508956
C9	C10	1.505768
C9	C11	1.513761
C10	H32	1.083791
C10	C14	1.462677
C10	C11	1.513797
C11	H33	1.084259
C11	C15	1.472716
C12	H36	1.091744
C12	H35	1.091582
C12	H34	1.087667
C13	H37	1.091786
C13	H39	1.089425
C13	H38	1.091519
C14	C16	1.327762
C14	H40	1.083457
C16	C18	1.494729
C17	C19	1.515233
C17	C20	1.465321
C17	H41	1.095840
C19	C21	1.389965
C19	C22	1.385723
C21	C23	1.388827
C21	H42	1.082098
C22	H43	1.082725
C22	C24	1.388297
C23	C25	1.391730
C24	H44	1.081971
C24	C25	1.383116
C25	H45	1.082757
C26	C28	1.388276
C26	C27	1.385973
C27	H46	1.082831
C27	C29	1.388651
C28	C30	1.387126
C28	H47	1.083124
C29	H48	1.082338
C29	C31	1.387668
C30	H49	1.082276
C30	C31	1.389291
C31	H50	1.082131

Solvation input


CPCM Dielectric	-0.03350509Eh
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	-1928.18885692	Eh
Nuclear Repulsion	3178.96802351	Eh
Electronic Energy	-5107.15688042	Eh
One Electron Energy	-8964.20857679	Eh
Two Electron Energy	3857.05169637	Eh
Potential Energy	-3849.81500007	Eh
Kinetic Energy	1921.62614316	Eh
Virial Ratio	2.00341519
Dispersion correction	-0.027907354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.64675	28.92112	0.27437
y	40.67214	-39.14004	1.53210
z	10.95736	-10.01394	0.94342
μ [Debye]			4.62625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18885692	Eh
Final Single Point Energy	-1928.21676427
CPCM Dielectric	-0.03350509	Eh
Nuclear Repulsion	3178.96802351	Eh
Dispersion correction	-0.027907354	Eh

Report data

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