Cyhalothrin_CONF7_octanol

Title:	Cyhalothrin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455987
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_CONF7_octanol
Cl	2.707341	-0.085581	-1.604865
F	4.433105	0.796800	0.773332
F	5.340514	-0.747646	-0.404472
F	4.635208	-1.188028	1.579871
O	-2.021450	-1.629214	-0.275978
O	-2.321148	-1.862835	1.921166
O	-2.037410	3.516396	-0.291901
N	-3.917870	-1.425605	-2.959936
C	0.362318	-3.496480	0.083569
C	0.843450	-2.071683	-0.005402
C	-0.222455	-2.453978	1.010031
C	-0.415717	-4.045340	-1.088440
C	1.221201	-4.548023	0.745639
C	2.161540	-1.683922	0.501009
C	-1.610153	-1.957660	0.954125
C	3.019794	-0.863289	-0.094865
C	-3.369565	-1.204839	-0.414114
C	4.358891	-0.505216	0.469170
C	-3.581857	0.221279	0.035282
C	-3.661094	-1.335258	-1.844289
C	-2.669716	1.199493	-0.337257
C	-4.700098	0.543397	0.790967
C	-2.880971	2.508239	0.072113
C	-4.910529	1.861510	1.168380
C	-4.000291	2.846616	0.820603
C	-0.682697	3.352796	-0.186773
C	0.099385	3.999529	-1.133342
C	-0.094987	2.630819	0.845563
C	1.481462	3.926439	-1.041004
C	1.288978	2.555543	0.915670
C	2.082943	3.201152	-0.022250
H	0.492803	-1.530237	-0.875856
H	0.118955	-2.528800	2.036333
H	0.263557	-4.599705	-1.738268
H	-1.187049	-4.741314	-0.753172
H	-0.888733	-3.280816	-1.699313
H	0.606660	-5.405805	1.024497
H	1.991525	-4.902911	0.058649
H	1.713577	-4.196769	1.651329
H	2.465660	-2.110843	1.449192
H	-4.051702	-1.873390	0.121541
H	-1.804899	0.950137	-0.941415
H	-5.402528	-0.227494	1.081498
H	-5.781521	2.122510	1.754752
H	-4.154494	3.874063	1.125306
H	-0.372172	4.560136	-1.930908
H	-0.699756	2.134943	1.594655
H	2.089467	4.434874	-1.778226
H	1.744838	1.992428	1.719821
H	3.160721	3.143266	0.039472

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	1.727008
F2	C18	1.339130
F3	C18	1.336266
F4	C18	1.332757
O5	C15	1.337982
O5	C17	1.420067
O6	C15	1.204024
O7	C23	1.363995
O7	C26	1.368599
N8	C20	1.148375
C9	C13	1.510549
C9	C10	1.506469
C9	C11	1.512317
C9	C12	1.510030
C10	C14	1.464299
C10	H32	1.083424
C10	C11	1.520989
C11	C15	1.474843
C11	H33	1.084184
C12	H35	1.091667
C12	H36	1.086925
C12	H34	1.091334
C13	H39	1.089077
C13	H37	1.091427
C13	H38	1.091467
C14	C16	1.328572
C14	H40	1.083421
C16	C18	1.496507
C17	C19	1.510244
C17	C20	1.465401
C17	H41	1.095079
C19	C22	1.387546
C19	C21	1.388412
C21	H42	1.084017
C21	C23	1.387454
C22	C24	1.387135
C22	H43	1.082631
C23	C25	1.388385
C24	H44	1.081934
C24	C25	1.385610
C25	H45	1.082714
C26	C28	1.390098
C26	C27	1.387771
C27	C29	1.387085
C27	H46	1.082939
C28	C30	1.387783
C28	H47	1.082948
C29	C31	1.387689
C29	H48	1.082438
C30	C31	1.388123
C30	H49	1.082389
C31	H50	1.081095

Solvation input


CPCM Dielectric	-0.03434355Eh
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	-1928.18714666	Eh
Nuclear Repulsion	3305.36676138	Eh
Electronic Energy	-5233.55390804	Eh
One Electron Energy	-9217.37556853	Eh
Two Electron Energy	3983.82166049	Eh
Potential Energy	-3849.80145680	Eh
Kinetic Energy	1921.61431014	Eh
Virial Ratio	2.00342048
Dispersion correction	-0.029032907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57059	26.51169	-0.05890
y	-10.26038	8.98498	-1.27539
z	4.31619	-2.94055	1.37564
μ [Debye]			4.77052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18714666	Eh
Final Single Point Energy	-1928.21617957
CPCM Dielectric	-0.03434355	Eh
Nuclear Repulsion	3305.36676138	Eh
Dispersion correction	-0.029032907	Eh

Report data

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