Cyhalothrin_gamma_CONF216_gas

Title:	Cyhalothrin_gamma_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456157
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_CONF216_gas
Cl	-2.968384	1.997743	2.171006
F	-4.394922	0.285282	0.151502
F	-2.902034	-0.850282	1.198025
F	-2.623697	-0.370854	-0.882075
O	2.748362	2.252408	0.248121
O	1.268809	1.474654	-1.229394
O	1.735103	-3.330790	-0.724569
N	4.445891	1.061985	-2.472264
C	-0.240955	4.151719	-0.753831
C	-0.776660	3.212468	0.287227
C	0.733457	3.391152	0.113475
C	-0.391608	3.861021	-2.227240
C	-0.362691	5.624547	-0.436698
C	-1.444325	1.954858	-0.058206
C	1.562183	2.276279	-0.387663
C	-2.390362	1.373588	0.670353
C	3.590079	1.132108	-0.004320
C	-3.080731	0.102924	0.277778
C	2.983751	-0.161106	0.492573
C	4.026310	1.088654	-1.403507
C	2.619619	-1.188360	-0.363326
C	2.757139	-0.277480	1.859205
C	2.035378	-2.336265	0.152557
C	2.167276	-1.425109	2.361997
C	1.804029	-2.460333	1.516737
C	0.539764	-3.986539	-0.613498
C	0.536377	-5.352207	-0.855024
C	-0.641238	-3.316021	-0.322680
C	-0.661050	-6.049640	-0.804368
C	-1.829061	-4.027855	-0.265736
C	-1.845934	-5.394347	-0.504364
H	-1.151299	3.684560	1.187484
H	1.206404	3.964330	0.901873
H	-1.372449	4.198805	-2.564849
H	0.359622	4.413474	-2.793009
H	-0.286759	2.814537	-2.494349
H	-1.336356	6.002377	-0.751787
H	-0.258645	5.827842	0.629673
H	0.403890	6.196697	-0.961118
H	-1.156362	1.458658	-0.974020
H	4.484696	1.350202	0.584673
H	2.770857	-1.108580	-1.432076
H	3.034850	0.524695	2.531501
H	1.992171	-1.519619	3.425130
H	1.346549	-3.356499	1.915190
H	1.465068	-5.857063	-1.086118
H	-0.638666	-2.248530	-0.149113
H	-0.663401	-7.114760	-0.994713
H	-2.747163	-3.503299	-0.038219
H	-2.776792	-5.943327	-0.461600

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	1.725004
F2	C18	1.332778
F3	C18	1.336933
F4	C18	1.333643
O5	C17	1.423828
O5	C15	1.346036
O6	C15	1.198825
O7	C23	1.359630
O7	C26	1.367910
N8	C20	1.148478
C9	C13	1.511494
C9	C12	1.509349
C9	C10	1.500991
C9	C11	1.510020
C10	H32	1.083369
C10	C14	1.465156
C10	C11	1.530546
C11	H33	1.083413
C11	C15	1.476776
C12	H35	1.090709
C12	H36	1.085113
C12	H34	1.090929
C13	H38	1.090551
C13	H37	1.090899
C13	H39	1.090880
C14	C16	1.328028
C14	H40	1.080672
C16	C18	1.498436
C17	C19	1.512263
C17	H41	1.093077
C17	C20	1.466257
C19	C22	1.390172
C19	C21	1.385787
C21	C23	1.387501
C21	H42	1.082342
C22	C24	1.384843
C22	H43	1.082862
C23	C25	1.389209
C24	H44	1.081594
C24	C25	1.384955
C25	H45	1.082204
C26	C27	1.386865
C26	C28	1.388861
C27	H46	1.082012
C27	C29	1.386654
C28	C30	1.385956
C28	H47	1.081512
C29	H48	1.081997
C29	C31	1.386853
C30	H49	1.081589
C30	C31	1.387274
C31	H50	1.081529

Total SCF energy

	Value	Units
Total Energy	-1928.16111751	Eh
Nuclear Repulsion	3300.19966842	Eh
Electronic Energy	-5228.36078592	Eh
One Electron Energy	-9207.72095727	Eh
Two Electron Energy	3979.36017135	Eh
Potential Energy	-3849.84743923	Eh
Kinetic Energy	1921.68632172	Eh
Virial Ratio	2.00336933
Dispersion correction	-0.027193800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.49766	-17.68139	-0.18373
y	7.67151	-6.53499	1.13652
z	-6.85048	8.32848	1.47800
μ [Debye]			4.76200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16111751	Eh
Final Single Point Energy	-1928.18831131
Nuclear Repulsion	3300.19966842	Eh
Dispersion correction	-0.027193800	Eh

Report data

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