Cyhalothrin_CONF381_water

Title:	Cyhalothrin_CONF381_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456054
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_CONF381_water
Cl	3.700579	-1.102484	1.501831
F	5.793776	-2.397023	-0.218183
F	4.560746	-4.022721	-0.904476
F	5.006561	-3.812300	1.190507
O	-1.350826	-0.963807	0.724326
O	-2.400859	-2.296640	-0.723298
O	-3.024107	3.980718	-0.583597
N	-4.067991	-2.494272	2.148496
C	0.678694	-0.856475	-1.649190
C	1.238933	-1.501424	-0.406149
C	-0.073203	-1.987788	-0.980830
C	0.201015	0.569519	-1.531461
C	1.279532	-1.164313	-2.998748
C	2.411783	-2.371875	-0.499471
C	-1.382203	-1.780202	-0.334756
C	3.506063	-2.273588	0.245910
C	-2.585179	-0.522525	1.284319
C	4.715452	-3.133677	0.074998
C	-3.315549	0.446812	0.384037
C	-3.416153	-1.648148	1.721581
C	-2.816861	1.746445	0.331149
C	-4.420189	0.085261	-0.372958
C	-3.423281	2.678496	-0.498011
C	-5.022251	1.033412	-1.190323
C	-4.527707	2.322578	-1.265402
C	-1.766453	4.336102	-0.144097
C	-1.659728	5.160194	0.963884
C	-0.641022	3.917502	-0.839282
C	-0.401290	5.578419	1.377130
C	0.610876	4.331511	-0.409251
C	0.734882	5.162599	0.697105
H	1.173849	-0.891235	0.486121
H	-0.041085	-2.926819	-1.522241
H	0.999397	1.242631	-1.848152
H	-0.657056	0.745811	-2.182576
H	-0.074017	0.851120	-0.518027
H	0.577279	-0.889541	-3.787035
H	2.190867	-0.583871	-3.150929
H	1.522250	-2.217372	-3.131821
H	2.394191	-3.143841	-1.259516
H	-2.285457	-0.002468	2.197019
H	-1.968184	2.017790	0.947502
H	-4.825187	-0.916614	-0.331620
H	-5.884472	0.759838	-1.783255
H	-4.997931	3.057177	-1.906591
H	-2.549258	5.478522	1.492193
H	-0.742655	3.282021	-1.710011
H	-0.312456	6.228525	2.237363
H	1.492166	4.007126	-0.946782
H	1.713359	5.487813	1.024346

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	1.728195
F2	C18	1.338431
F3	C18	1.331804
F4	C18	1.337772
O5	C17	1.425465
O5	C15	1.337587
O6	C15	1.206372
O7	C26	1.378823
O7	C23	1.364715
N8	C20	1.150250
C9	C12	1.508475
C9	C11	1.513910
C9	C13	1.508999
C9	C10	1.508303
C10	C14	1.463547
C10	C11	1.512782
C10	H32	1.082918
C11	H33	1.084406
C11	C15	1.474444
C12	H34	1.091232
C12	H36	1.087194
C12	H35	1.091474
C13	H39	1.088831
C13	H38	1.091148
C13	H37	1.090897
C14	C16	1.327668
C14	H40	1.083471
C16	C18	1.493849
C17	C19	1.511146
C17	H41	1.092389
C17	C20	1.465859
C19	C22	1.387080
C19	C21	1.393030
C21	H42	1.083407
C21	C23	1.387073
C22	C24	1.389084
C22	H43	1.081428
C23	C25	1.391159
C24	C25	1.382809
C24	H44	1.081590
C25	H45	1.082529
C26	C27	1.384969
C26	C28	1.387481
C27	C29	1.389011
C27	H46	1.082454
C28	H47	1.082744
C28	C30	1.386931
C29	H48	1.081910
C29	C31	1.387886
C30	H49	1.082052
C30	C31	1.389283
C31	H50	1.081789

Solvation input


CPCM Dielectric	-0.04344768Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17250972	Eh
Nuclear Repulsion	3189.45339957	Eh
Electronic Energy	-5117.62590928	Eh
One Electron Energy	-8984.86568673	Eh
Two Electron Energy	3867.23977745	Eh
Potential Energy	-3849.78242967	Eh
Kinetic Energy	1921.60991995	Eh
Virial Ratio	2.00341515
Dispersion correction	-0.028119393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.96488	31.94976	0.98488
y	31.00611	-28.54547	2.46064
z	-16.39998	15.24188	-1.15810
μ [Debye]			7.35188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17250972	Eh
Final Single Point Energy	-1928.20062911
CPCM Dielectric	-0.04344768	Eh
Nuclear Repulsion	3189.45339957	Eh
Dispersion correction	-0.028119393	Eh

Report data

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