Cyhalothrin_CONF183_gas

Title:	Cyhalothrin_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455738
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_gas
Cl	1.812963	-2.516871	-3.375703
F	4.579462	-1.335569	-3.319849
F	4.666315	-3.480773	-3.367584
F	5.256985	-2.421145	-1.589774
O	-1.229592	-1.328881	0.177638
O	-0.475399	-0.252655	1.986583
O	-2.433141	4.330921	0.735603
N	-4.145348	-1.861202	-1.256258
C	0.923134	-3.404538	0.967266
C	1.261989	-2.642768	-0.285471
C	0.910140	-1.893091	0.987073
C	-0.362278	-4.198156	0.981428
C	2.016479	-4.066205	1.772998
C	2.628601	-2.558830	-0.809002
C	-0.312495	-1.068012	1.123132
C	2.964440	-2.505265	-2.093478
C	-2.420405	-0.549810	0.204029
C	4.377704	-2.434634	-2.593192
C	-2.182616	0.839793	-0.332400
C	-3.378174	-1.291521	-0.619366
C	-2.447453	1.931705	0.477048
C	-1.665584	1.010866	-1.610358
C	-2.178163	3.212661	0.009876
C	-1.413999	2.292477	-2.069699
C	-1.660394	3.393533	-1.265299
C	-2.330304	4.325590	2.098895
C	-1.307099	3.665836	2.769022
C	-3.270334	5.066758	2.799764
C	-1.243783	3.745403	4.151600
C	-3.185864	5.147702	4.180846
C	-2.177466	4.483936	4.863527
H	0.485526	-2.652875	-1.040104
H	1.735672	-1.444165	1.527899
H	-0.159383	-5.223179	0.668036
H	-0.778772	-4.239783	1.989536
H	-1.125650	-3.802528	0.316551
H	2.286183	-5.028464	1.335449
H	2.923129	-3.466998	1.847170
H	1.670010	-4.249126	2.791065
H	3.438518	-2.538421	-0.090544
H	-2.821975	-0.493933	1.221201
H	-2.842081	1.781786	1.473856
H	-1.459889	0.156075	-2.241919
H	-1.010934	2.438842	-3.062558
H	-1.454645	4.395452	-1.617931
H	-0.569636	3.087656	2.227351
H	-4.056178	5.578350	2.259840
H	-0.450771	3.225527	4.672339
H	-3.918915	5.728905	4.724395
H	-2.118504	4.542547	5.941753

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	1.723408
F2	C18	1.332922
F3	C18	1.333186
F4	C18	1.334228
O5	C17	1.423265
O5	C15	1.342788
O6	C15	1.198704
O7	C23	1.357276
O7	C26	1.367176
N8	C20	1.148357
C9	C12	1.510733
C9	C10	1.504814
C9	C13	1.510765
C9	C11	1.511633
C10	C14	1.465864
C10	H32	1.082806
C10	C11	1.518282
C11	C15	1.481251
C11	H33	1.084219
C12	H35	1.091550
C12	H34	1.090896
C12	H36	1.086885
C13	H38	1.089296
C13	H37	1.090932
C13	H39	1.090853
C14	H40	1.082850
C14	C16	1.328735
C16	C18	1.500673
C17	H41	1.094998
C17	C20	1.464731
C17	C19	1.508408
C19	C22	1.389160
C19	C21	1.384780
C21	C23	1.389826
C21	H42	1.082512
C22	C24	1.384491
C22	H43	1.082519
C23	C25	1.388118
C24	H44	1.081505
C24	C25	1.385675
C25	H45	1.081907
C26	C28	1.387157
C26	C27	1.389710
C27	C29	1.386312
C27	H46	1.082382
C28	C30	1.386028
C28	H47	1.082033
C29	C31	1.387096
C29	H48	1.081808
C30	C31	1.386905
C30	H49	1.081946
C31	H50	1.081426

Total SCF energy

	Value	Units
Total Energy	-1928.16257753	Eh
Nuclear Repulsion	3130.52296184	Eh
Electronic Energy	-5058.68553937	Eh
One Electron Energy	-8867.68500966	Eh
Two Electron Energy	3808.99947029	Eh
Potential Energy	-3849.83484777	Eh
Kinetic Energy	1921.67227024	Eh
Virial Ratio	2.00337743
Dispersion correction	-0.025445567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.78270	26.28877	0.50606
y	9.90679	-9.92248	-0.01570
z	36.68643	-35.25474	1.43169
μ [Debye]			3.85992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16257753	Eh
Final Single Point Energy	-1928.18802309
Nuclear Repulsion	3130.52296184	Eh
Dispersion correction	-0.025445567	Eh

Report data

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