Cyhalothrin_CONF82_octanol

Title:	Cyhalothrin_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455993
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_CONF82_octanol
Cl	5.092939	-1.712679	-1.235163
F	4.257334	-5.423958	-0.462265
F	5.869681	-4.189608	0.249141
F	5.701476	-4.626829	-1.844039
O	-1.048217	-1.102489	0.962339
O	0.484495	0.329043	0.190087
O	-3.279268	4.210585	-0.459894
N	-3.409143	-1.041893	3.276806
C	0.750658	-2.002989	-1.934859
C	1.960498	-1.951871	-1.037888
C	0.575607	-1.986465	-0.429912
C	0.446756	-0.775659	-2.757044
C	0.384738	-3.289153	-2.633499
C	2.822240	-3.123166	-0.865073
C	0.048815	-0.790001	0.251058
C	4.148592	-3.127184	-0.928067
C	-1.757964	-0.013504	1.534010
C	4.991176	-4.349070	-0.745147
C	-2.543255	0.756372	0.495647
C	-2.673029	-0.610586	2.508239
C	-2.532693	2.141951	0.527413
C	-3.270644	0.071736	-0.471728
C	-3.276939	2.848517	-0.410370
C	-3.983962	0.791443	-1.416400
C	-3.998447	2.177850	-1.387167
C	-3.312746	4.948378	0.693329
C	-4.106179	4.595275	1.778187
C	-2.562393	6.115517	0.714386
C	-4.131947	5.419932	2.893709
C	-2.609258	6.936869	1.831490
C	-3.387001	6.591185	2.927885
H	2.456397	-0.988535	-1.006788
H	0.256894	-2.928398	0.002407
H	0.911533	-0.872635	-3.739007
H	-0.628657	-0.669136	-2.911501
H	0.817249	0.144975	-2.313099
H	0.503863	-4.169202	-2.002920
H	-0.658350	-3.255851	-2.951528
H	0.998036	-3.428431	-3.524885
H	2.333047	-4.069771	-0.668944
H	-1.087553	0.655975	2.082472
H	-1.945156	2.660947	1.275667
H	-3.284121	-1.010523	-0.494558
H	-4.549158	0.269475	-2.177120
H	-4.565103	2.738964	-2.119409
H	-4.704723	3.693050	1.760441
H	-1.953348	6.380545	-0.140880
H	-4.748425	5.143506	3.739374
H	-2.025852	7.848456	1.843640
H	-3.416712	7.230753	3.800105

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	1.728272
F2	C18	1.331890
F3	C18	1.336341
F4	C18	1.337625
O5	C15	1.344265
O5	C17	1.420013
O6	C15	1.202412
O7	C23	1.362970
O7	C26	1.369446
N8	C20	1.148296
C9	C10	1.506945
C9	C12	1.508205
C9	C11	1.515184
C9	C13	1.508712
C10	H32	1.083928
C10	C11	1.512863
C10	C14	1.464376
C11	C15	1.474027
C11	H33	1.084304
C12	H36	1.087161
C12	H35	1.091658
C12	H34	1.090721
C13	H39	1.090918
C13	H38	1.091001
C13	H37	1.089177
C14	H40	1.083438
C14	C16	1.327853
C16	C18	1.495464
C17	H41	1.094744
C17	C19	1.512478
C17	C20	1.463890
C19	C21	1.385983
C19	C22	1.390552
C21	C23	1.390171
C21	H42	1.083716
C22	C24	1.385354
C22	H43	1.082584
C23	C25	1.387264
C24	C25	1.386791
C24	H44	1.081939
C25	H45	1.082648
C26	C27	1.389653
C26	C28	1.387691
C27	H46	1.082857
C27	C29	1.387484
C28	C30	1.387349
C28	H47	1.082892
C29	H48	1.082407
C29	C31	1.388505
C30	H49	1.082359
C30	C31	1.387971
C31	H50	1.081988

Solvation input


CPCM Dielectric	-0.03362251Eh
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	-1928.18987611	Eh
Nuclear Repulsion	3042.90646519	Eh
Electronic Energy	-4971.09634129	Eh
One Electron Energy	-8692.44573091	Eh
Two Electron Energy	3721.34938962	Eh
Potential Energy	-3849.81467660	Eh
Kinetic Energy	1921.62480049	Eh
Virial Ratio	2.00341642
Dispersion correction	-0.024806593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.61011	44.61650	-0.99361
y	30.53117	-30.27861	0.25256
z	-4.69627	3.45969	-1.23658
μ [Debye]			4.08287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18987611	Eh
Final Single Point Energy	-1928.2146827
CPCM Dielectric	-0.03362251	Eh
Nuclear Repulsion	3042.90646519	Eh
Dispersion correction	-0.024806593	Eh

Report data

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