Cyhalothrin_gamma_CONF284_gas

Title:	Cyhalothrin_gamma_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456204
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_CONF284_gas
Cl	-2.919543	4.799848	-2.944268
F	-4.185651	5.056014	-0.197218
F	-4.262690	2.934952	0.179112
F	-5.313232	3.776770	-1.501476
O	1.840415	1.504607	0.059205
O	-0.301069	0.918670	0.327136
O	1.295679	-3.717295	2.446059
N	4.255072	2.158582	2.230214
C	-0.401117	1.263498	-2.778426
C	-0.835364	2.596524	-2.239870
C	0.438478	1.944664	-1.718690
C	-1.195795	0.018058	-2.472517
C	0.191229	1.258883	-4.167897
C	-2.038549	2.758528	-1.416690
C	0.564633	1.400370	-0.352005
C	-2.977863	3.670799	-1.640592
C	2.167051	0.892429	1.301536
C	-4.193100	3.856380	-0.781740
C	2.466266	-0.575731	1.120051
C	3.339277	1.611131	1.805526
C	1.752108	-1.513539	1.841838
C	3.447048	-0.975941	0.217236
C	2.025306	-2.869378	1.679007
C	3.701345	-2.324464	0.055975
C	2.999772	-3.280143	0.779968
C	1.385227	-5.067009	2.220533
C	0.656353	-5.644199	1.191571
C	2.179717	-5.840395	3.051088
C	0.722589	-7.015496	0.999894
C	2.235627	-7.212381	2.852221
C	1.512191	-7.802195	1.826725
H	-0.632251	3.436880	-2.893213
H	1.350247	2.405942	-2.078696
H	-0.560660	-0.864419	-2.562259
H	-1.637147	0.002537	-1.481086
H	-2.003903	-0.080357	-3.198622
H	-0.597022	1.181706	-4.918071
H	0.758847	2.166128	-4.376431
H	0.862247	0.408628	-4.298548
H	-2.176126	2.099574	-0.570207
H	1.355315	1.023346	2.023721
H	0.975513	-1.209659	2.532611
H	4.011094	-0.243530	-0.345605
H	4.464354	-2.648092	-0.639174
H	3.223292	-4.329308	0.641968
H	0.037495	-5.024237	0.555709
H	2.739683	-5.371264	3.849377
H	0.151160	-7.470843	0.202221
H	2.850242	-7.820991	3.502006
H	1.558939	-8.872007	1.674954

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	1.725608
F2	C18	1.334482
F3	C18	1.333082
F4	C18	1.333812
O5	C17	1.422968
O5	C15	1.344462
O6	C15	1.201128
O7	C26	1.371353
O7	C23	1.356351
N8	C20	1.148365
C9	C13	1.510472
C9	C12	1.508713
C9	C11	1.513918
C9	C10	1.501856
C10	H32	1.083656
C10	C11	1.522900
C10	C14	1.466808
C11	C15	1.476482
C11	H33	1.083376
C12	H35	1.085342
C12	H34	1.090970
C12	H36	1.090849
C13	H39	1.090994
C13	H37	1.090897
C13	H38	1.090307
C14	H40	1.081518
C14	C16	1.328413
C16	C18	1.499623
C17	C20	1.464463
C17	H41	1.094352
C17	C19	1.509291
C19	C22	1.391825
C19	C21	1.382202
C21	H42	1.082871
C21	C23	1.392642
C22	C24	1.381733
C22	H43	1.082296
C23	C25	1.388014
C24	C25	1.389134
C24	H44	1.081735
C25	H45	1.081551
C26	C28	1.385338
C26	C27	1.386783
C27	C29	1.386212
C27	H46	1.082432
C28	C30	1.387451
C28	H47	1.082086
C29	H48	1.081737
C29	C31	1.387810
C30	H49	1.081840
C30	C31	1.386680
C31	H50	1.081535

Total SCF energy

	Value	Units
Total Energy	-1928.16417449	Eh
Nuclear Repulsion	3052.29158731	Eh
Electronic Energy	-4980.45576180	Eh
One Electron Energy	-8711.40478220	Eh
Two Electron Energy	3730.94902040	Eh
Potential Energy	-3849.83674002	Eh
Kinetic Energy	1921.67256553	Eh
Virial Ratio	2.00337810
Dispersion correction	-0.024181305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.46801	-32.01868	0.44933
y	-47.40657	45.22806	-2.17851
z	-5.32440	3.93228	-1.39212
μ [Debye]			6.66988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16417449	Eh
Final Single Point Energy	-1928.18835579
Nuclear Repulsion	3052.29158731	Eh
Dispersion correction	-0.024181305	Eh

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