Cyhalothrin_gamma_CONF51_gas

Title:	Cyhalothrin_gamma_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456262
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_gamma_CONF51_gas
Cl	-1.990536	1.586113	2.159774
F	-4.001667	-0.018921	0.438205
F	-2.206274	-1.092370	0.917474
F	-2.555698	-0.436345	-1.103652
O	2.503845	2.408397	0.318759
O	1.262743	1.556280	-1.331079
O	1.844473	-3.394207	-0.255584
N	4.634179	0.925267	-1.895630
C	-0.350580	4.199853	-1.236189
C	-0.934633	3.333847	-0.166992
C	0.577000	3.571627	-0.224721
C	-0.356133	3.769587	-2.682886
C	-0.556065	5.688371	-1.068279
C	-1.501724	2.005820	-0.447553
C	1.444716	2.414031	-0.515454
C	-2.010075	1.203744	0.479201
C	3.293664	1.227984	0.327664
C	-2.693905	-0.096156	0.180170
C	2.496145	0.014236	0.756617
C	4.008140	1.054146	-0.941465
C	2.505420	-1.165628	0.032243
C	1.729808	0.118431	1.912375
C	1.755951	-2.248474	0.471572
C	0.970734	-0.961909	2.328431
C	0.980748	-2.151975	1.619512
C	0.724937	-4.155392	-0.447147
C	-0.491895	-3.585657	-0.797960
C	0.853683	-5.530423	-0.327071
C	-1.587825	-4.405399	-1.012834
C	-0.248213	-6.339947	-0.559309
C	-1.473484	-5.783180	-0.893867
H	-1.407872	3.848457	0.662532
H	0.962696	4.231911	0.542837
H	-1.315249	4.026923	-3.135285
H	0.419446	4.304729	-3.231804
H	-0.179319	2.709733	-2.835370
H	0.236195	6.247922	-1.567068
H	-1.507586	5.992853	-1.506367
H	-0.564768	5.987664	-0.019545
H	-1.538702	1.667145	-1.473803
H	4.058250	1.435813	1.081448
H	3.074115	-1.258318	-0.884189
H	1.708945	1.038744	2.481630
H	0.365508	-0.879966	3.220853
H	0.388826	-2.992434	1.956782
H	-0.582425	-2.513830	-0.909178
H	1.811358	-5.956843	-0.058949
H	-2.535812	-3.958653	-1.281717
H	-0.146704	-7.413279	-0.468254
H	-2.332143	-6.417940	-1.065123

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	1.723634
F2	C18	1.335211
F3	C18	1.331857
F4	C18	1.335301
O5	C17	1.420306
O5	C15	1.348220
O6	C15	1.197537
O7	C23	1.359888
O7	C26	1.367282
N8	C20	1.148462
C9	C13	1.511987
C9	C12	1.509335
C9	C10	1.494746
C9	C11	1.509351
C10	H32	1.084845
C10	C14	1.471041
C10	C11	1.531309
C11	H33	1.083458
C11	C15	1.475630
C12	H36	1.085267
C12	H34	1.091233
C12	H35	1.090509
C13	H37	1.090671
C13	H39	1.090640
C13	H38	1.090882
C14	C16	1.326883
C14	H40	1.081322
C16	C18	1.498927
C17	H41	1.093606
C17	C20	1.466760
C17	C19	1.514339
C19	C22	1.390649
C19	C21	1.384515
C21	C23	1.388261
C21	H42	1.082522
C22	H43	1.082341
C22	C24	1.384352
C23	C25	1.388531
C24	C25	1.385252
C24	H44	1.081402
C25	H45	1.081894
C26	C28	1.386255
C26	C27	1.388650
C27	C29	1.385356
C27	H46	1.081378
C28	H47	1.082065
C28	C30	1.386881
C29	C31	1.387627
C29	H48	1.081924
C30	H49	1.081960
C30	C31	1.386798
C31	H50	1.081455

Total SCF energy

	Value	Units
Total Energy	-1928.15887932	Eh
Nuclear Repulsion	3372.01192881	Eh
Electronic Energy	-5300.17080812	Eh
One Electron Energy	-9351.50678689	Eh
Two Electron Energy	4051.33597876	Eh
Potential Energy	-3849.85440532	Eh
Kinetic Energy	1921.69552601	Eh
Virial Ratio	2.00336336
Dispersion correction	-0.029745754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.89363	-11.79295	-0.89932
y	9.86042	-8.53152	1.32889
z	-10.74078	11.81625	1.07547
μ [Debye]			4.90994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15887932	Eh
Final Single Point Energy	-1928.18862507
Nuclear Repulsion	3372.01192881	Eh
Dispersion correction	-0.029745754	Eh

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